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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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ACTIVE PHARMA INGREDIENTS

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Also known as: Sr48968c, Sr-48968c, 176381-98-9, 6fe8pg636r, Benzamide, n-(4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-n-methyl-, (s)-, butanedioate (1:1), N-[(2s)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-n-methylbenzamide;butanedioic acid

Molecular Formula

C₃₅H₄₁Cl₂N₃O₆

Molecular Weight

670.6 g/mol

InChI Key

RCPXXEKUUCEFEI-UFTMZEDQSA-N

FDA UNII

6FE8PG636R

1 2D Structure

Saredutant Succinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid

2.1.2 InChI

InChI=1S/C31H35Cl2N3O2.C4H6O4/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24;5-3(6)1-2-4(7)8/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37);1-2H2,(H,5,6)(H,7,8)/t26-;/m1./s1

2.1.3 InChI Key

RCPXXEKUUCEFEI-UFTMZEDQSA-N

2.1.4 Canonical SMILES

CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.C(CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)NC1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.C(CC(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

6FE8PG636R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (s)-n-methyl-n(4-(4-acetylamino-4-phenylpiperidino)-2-(3,4-dichlorophenyl)butyl)benzamide

2. Saredutant

3. Sr 48965

4. Sr 48968

5. Sr 48968c

6. Sr-48968

7. Sr-48968c

8. Sr48968

9. Sr48968c

2.3.2 Depositor-Supplied Synonyms

1. Sr48968c

2. Sr-48968c

3. 176381-98-9

4. 6fe8pg636r

5. Benzamide, N-(4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-n-methyl-, (s)-, Butanedioate (1:1)

6. N-[(2s)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-n-methylbenzamide;butanedioic Acid

7. Unii-6fe8pg636r

8. Dtxsid80170119

9. Q27264815

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₁Cl₂N₃O₆
Molecular Weight	670.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	669.2372414 g/mol
Monoisotopic Mass	669.2372414 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	853
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2