3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide

C32H25ClF7N3O5 — CID 10009934

About 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide

3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 10009934) has the molecular formula C32H25ClF7N3O5 and a molecular weight of 700.01 g/mol. Its IUPAC name is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide
• PubChem CID: 10009934
• Molecular Formula: C32H25ClF7N3O5
• Molecular Weight: 700.01 g/mol
• Exact Mass: 699.14
• IUPAC Name: 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide
• SMILES: CC[C@@H](C(=O)NC(CC(=O)N(C)c1ccc(C(F)(F)F)cc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C32H25ClF7N3O5/c1-3-24(43-11-10-16-4-7-18(33)12-20(16)31(43)47)30(46)41-23(25(44)15-48-29-27(36)21(34)13-22(35)28(29)37)14-26(45)42(2)19-8-5-17(6-9-19)32(38,39)40/h4-13,23-24H,3,14-15H2,1-2H3,(H,41,46)/t23?,24-/m0/s1
• InChIKey: VDHSCWSQWKFFOS-CGAIIQECSA-N
• XLogP: 6.37
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.01
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide?

The IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 10009934) is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide.

What is the SMILES notation for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide?

The canonical SMILES for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide is CC[C@@H](C(=O)NC(CC(=O)N(C)c1ccc(C(F)(F)F)cc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.

What is the InChIKey of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide?

The InChIKey is VDHSCWSQWKFFOS-CGAIIQECSA-N. The full InChI is InChI=1S/C32H25ClF7N3O5/c1-3-24(43-11-10-16-4-7-18(33)12-20(16)31(43)47)30(46)41-23(25(44)15-48-29-27(36)21(34)13-22(35)28(29)37)14-26(45)42(2)19-8-5-17(6-9-19)32(38,39)40/h4-13,23-24H,3,14-15H2,1-2H3,(H,41,46)/t23?,24-/m0/s1.

What are the key properties of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide?

3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 700.01 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-methyl-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 10009934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).