1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide

C29H25F4N5O3 — CID 142623715

About 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide

1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 142623715) has the molecular formula C29H25F4N5O3 and a molecular weight of 567.54 g/mol. Its IUPAC name is 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
• PubChem CID: 142623715
• Molecular Formula: C29H25F4N5O3
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
• SMILES: N#Cc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(C(=O)NCCO)cccc32)C1
• InChI: InChI=1S/C29H25F4N5O3/c30-23-9-3-6-18(15-34)25(23)36-13-11-20(17-36)38-24-10-4-7-21(27(40)35-12-14-39)26(24)37(28(38)41)16-19-5-1-2-8-22(19)29(31,32)33/h1-10,20,39H,11-14,16-17H2,(H,35,40)/t20-/m1/s1
• InChIKey: UYWPQTFZUNFHHR-HXUWFJFHSA-N
• XLogP: 4.05
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?

The IUPAC name of 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide (CID 142623715) is 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide.

What is the SMILES notation for 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?

The canonical SMILES for 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide is N#Cc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(C(=O)NCCO)cccc32)C1.

What is the InChIKey of 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?

The InChIKey is UYWPQTFZUNFHHR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H25F4N5O3/c30-23-9-3-6-18(15-34)25(23)36-13-11-20(17-36)38-24-10-4-7-21(27(40)35-12-14-39)26(24)37(28(38)41)16-19-5-1-2-8-22(19)29(31,32)33/h1-10,20,39H,11-14,16-17H2,(H,35,40)/t20-/m1/s1.

What are the key properties of 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide?

1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 142623715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).