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ACTIVE PHARMA INGREDIENTS

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Also known as: 1005193-64-5, N-ethyl fluprostenol carboxamide, (5z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-n-ethyl-5-heptenamide, (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-n-ethylhept-5-enamide, Trifluoromethyldechloro, A850975

Molecular Formula

C₂₅H₃₄F₃NO₅

Molecular Weight

485.5 g/mol

InChI Key

GAAVJEMZITUZOC-XBUSSCQASA-N

1 2D Structure

Trifluoromethyl Dechloro Ethylcloprostenolamide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

2.1.2 InChI

InChI=1S/C25H34F3NO5/c1-2-29-24(33)11-6-4-3-5-10-20-21(23(32)15-22(20)31)13-12-18(30)16-34-19-9-7-8-17(14-19)25(26,27)28/h3,5,7-9,12-14,18,20-23,30-32H,2,4,6,10-11,15-16H2,1H3,(H,29,33)/b5-3-,13-12+/t18-,20-,21-,22+,23-/m1/s1

2.1.3 InChI Key

GAAVJEMZITUZOC-XBUSSCQASA-N

2.1.4 Canonical SMILES

CCNC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O

2.1.5 Isomeric SMILES

CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1005193-64-5

2. N-ethyl Fluprostenol Carboxamide

3. (5z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-n-ethyl-5-heptenamide

4. (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-n-ethylhept-5-enamide

5. Trifluoromethyldechloro

6. A850975

2.3 Create Date

2011-03-28

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₄F₃NO₅
Molecular Weight	485.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	485.23890767 g/mol
Monoisotopic Mass	485.23890767 g/mol
Topological Polar Surface Area	99 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	669
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1