[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate

C37H36ClF3N8O3 — CID 69374322

About [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate (PubChem CID 69374322) has the molecular formula C37H36ClF3N8O3 and a molecular weight of 733.20 g/mol. Its IUPAC name is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate
• PubChem CID: 69374322
• Molecular Formula: C37H36ClF3N8O3
• Molecular Weight: 733.20 g/mol
• Exact Mass: 732.26
• IUPAC Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate
• SMILES: Nc1c(Cl)cc(CC(NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2Cc2cccnc2)cc1C(F)(F)F
• InChI: InChI=1S/C37H36ClF3N8O3/c38-28-19-24(18-27(33(28)42)37(39,40)41)20-31(34-44-30-9-3-4-10-32(30)49(34)22-23-6-5-14-43-21-23)46-36(51)52-47-15-12-26(13-16-47)48-17-11-25-7-1-2-8-29(25)45-35(48)50/h1-10,14,18-19,21,26,31H,11-13,15-17,20,22,42H2,(H,45,50)(H,46,51)
• InChIKey: ZTNGSALBHWCRSP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.20
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate (CID 69374322) is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The canonical SMILES for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate is Nc1c(Cl)cc(CC(NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2Cc2cccnc2)cc1C(F)(F)F.

What is the InChIKey of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The InChIKey is ZTNGSALBHWCRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N8O3/c38-28-19-24(18-27(33(28)42)37(39,40)41)20-31(34-44-30-9-3-4-10-32(30)49(34)22-23-6-5-14-43-21-23)46-36(51)52-47-15-12-26(13-16-47)48-17-11-25-7-1-2-8-29(25)45-35(48)50/h1-10,14,18-19,21,26,31H,11-13,15-17,20,22,42H2,(H,45,50)(H,46,51).

What are the key properties of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 733.20 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 69374322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).