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Chemistry

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Also known as: 1422365-93-2, Hl-156a free base, Im156, Im156 free base, Hl156a free base, Im-156 free base

Molecular Formula

C₁₃H₁₆F₃N₅O

Molecular Weight

315.29 g/mol

InChI Key

NGFUHJWVBKTNOE-UHFFFAOYSA-N

FDA UNII

4G3BUV6ZSK

1 2D Structure

IM156

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

2.1.2 InChI

InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

2.1.3 InChI Key

NGFUHJWVBKTNOE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(C1)C(=NC(=NC2=CC=C(C=C2)OC(F)(F)F)N)N

2.1.5 Isomeric SMILES

C1CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)OC(F)(F)F)N)/N

2.2 Other Identifiers

2.2.1 UNII

4G3BUV6ZSK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1422365-93-2

2. Hl-156a Free Base

3. Im156

4. Im156 Free Base

5. Hl156a Free Base

6. Im-156 Free Base

7. Hl271

8. 4g3buv6zsk

9. N-(n-(4-(trifluoromethoxy)phenyl)carbamimidoyl)pyrrolidine-1-carboximidamide

10. N'-[n'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

11. 1-pyrrolidinecarboximidamide, N-(imino((4-(trifluoromethoxy)phenyl)amino)methyl)-

12. N-(imino((4-(trifluoromethoxy)phenyl)amino)methyl)-1-pyrrolidinecarboximidamide

13. Chembl4650733

14. Schembl15830992

15. Schembl23035230

16. Dtxsid501336867

17. Ex-a4660

18. S9604

19. A936270

2.4 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆F₃N₅O
Molecular Weight	315.29 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	315.13069464 g/mol
Monoisotopic Mass	315.13069464 g/mol
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1