3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

C32H34F3N5O3 — CID 69359419

About 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (PubChem CID 69359419) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• PubChem CID: 69359419
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• SMILES: CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28-/m0/s1
• InChIKey: JTMOMHWUYKYKBN-LSYYVWMOSA-N
• XLogP: 4.69
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (CID 69359419) is 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The InChIKey is JTMOMHWUYKYKBN-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28-/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 69359419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).