3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C36H40ClF3N6O3 — CID 10312582

About 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 10312582) has the molecular formula C36H40ClF3N6O3 and a molecular weight of 697.20 g/mol. Its IUPAC name is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 10312582
• Molecular Formula: C36H40ClF3N6O3
• Molecular Weight: 697.20 g/mol
• Exact Mass: 696.28
• IUPAC Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2CCCCO)cc1C(F)(F)F
• InChI: InChI=1S/C36H40ClF3N6O3/c37-28-21-23(20-27(33(28)41)36(38,39)40)19-25(34-42-30-9-3-4-10-31(30)46(34)14-5-6-18-47)22-32(48)44-15-12-26(13-16-44)45-17-11-24-7-1-2-8-29(24)43-35(45)49/h1-4,7-10,20-21,25-26,47H,5-6,11-19,22,41H2,(H,43,49)
• InChIKey: YQGLZLGWJWWOPH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 116.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.20
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 10312582) is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2CCCCO)cc1C(F)(F)F.

What is the InChIKey of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is YQGLZLGWJWWOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N6O3/c37-28-21-23(20-27(33(28)41)36(38,39)40)19-25(34-42-30-9-3-4-10-31(30)46(34)14-5-6-18-47)22-32(48)44-15-12-26(13-16-44)45-17-11-24-7-1-2-8-29(24)43-35(45)49/h1-4,7-10,20-21,25-26,47H,5-6,11-19,22,41H2,(H,43,49).

What are the key properties of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 697.20 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[1-(4-hydroxybutyl)benzimidazol-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 10312582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).