1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

C33H32F5N5O3 — CID 156893902

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 156893902) has the molecular formula C33H32F5N5O3 and a molecular weight of 641.64 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 156893902
• Molecular Formula: C33H32F5N5O3
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.24
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• SMILES: CC1(O)CC(C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cnccc2C(F)(F)F)N(C#N)C1
• InChI: InChI=1S/C33H32F5N5O3/c1-31(46)17-27(42(19-31)20-39)30(45)43(24-9-7-22(8-10-24)21-5-3-2-4-6-21)28(25-18-40-16-13-26(25)33(36,37)38)29(44)41-23-11-14-32(34,35)15-12-23/h2-10,13,16,18,23,27-28,46H,11-12,14-15,17,19H2,1H3,(H,41,44)
• InChIKey: OZIZMBZVSMIHEW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 156893902) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is CC1(O)CC(C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cnccc2C(F)(F)F)N(C#N)C1.

What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is OZIZMBZVSMIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5N5O3/c1-31(46)17-27(42(19-31)20-39)30(45)43(24-9-7-22(8-10-24)21-5-3-2-4-6-21)28(25-18-40-16-13-26(25)33(36,37)38)29(44)41-23-11-14-32(34,35)15-12-23/h2-10,13,16,18,23,27-28,46H,11-12,14-15,17,19H2,1H3,(H,41,44).

What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 641.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156893902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).