N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C34H43ClF3N7O4 — CID 73171914

About N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 73171914) has the molecular formula C34H43ClF3N7O4 and a molecular weight of 706.21 g/mol. Its IUPAC name is N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 73171914
• Molecular Formula: C34H43ClF3N7O4
• Molecular Weight: 706.21 g/mol
• Exact Mass: 705.30
• IUPAC Name: N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: Nc1c(Cl)cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H43ClF3N7O4/c35-27-20-22(19-26(30(27)39)34(36,37)38)21-29(31(46)43-15-13-42(14-16-43)24-8-17-49-18-9-24)41-32(47)44-10-6-25(7-11-44)45-12-5-23-3-1-2-4-28(23)40-33(45)48/h1-4,19-20,24-25,29H,5-18,21,39H2,(H,40,48)(H,41,47)
• InChIKey: JPSXFPZFEKVJBA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 123.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.21
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 73171914) is N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is Nc1c(Cl)cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is JPSXFPZFEKVJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClF3N7O4/c35-27-20-22(19-26(30(27)39)34(36,37)38)21-29(31(46)43-15-13-42(14-16-43)24-8-17-49-18-9-24)41-32(47)44-10-6-25(7-11-44)45-12-5-23-3-1-2-4-28(23)40-33(45)48/h1-4,19-20,24-25,29H,5-18,21,39H2,(H,40,48)(H,41,47).

What are the key properties of N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 706.21 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 73171914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).