[(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H48F6N6O4 — CID 142886913

About [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 142886913) has the molecular formula C38H48F6N6O4 and a molecular weight of 766.83 g/mol. Its IUPAC name is [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 142886913
• Molecular Formula: C38H48F6N6O4
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.36
• IUPAC Name: [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)CCC2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H48F6N6O4/c39-37(40,41)29-21-25(22-30(34(29)45)38(42,43)44)23-33(32(51)6-5-24-9-16-48(17-10-24)27-7-14-46-15-8-27)54-36(53)49-18-12-28(13-19-49)50-20-11-26-3-1-2-4-31(26)47-35(50)52/h1-4,21-22,24,27-28,33,46H,5-20,23,45H2,(H,47,52)/t33-/m1/s1
• InChIKey: UBRZWSIQNRZCHB-MGBGTMOVSA-N
• XLogP: 6.72
• TPSA: 120.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 142886913) is [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)CCC2CCN(C3CCNCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is UBRZWSIQNRZCHB-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H48F6N6O4/c39-37(40,41)29-21-25(22-30(34(29)45)38(42,43)44)23-33(32(51)6-5-24-9-16-48(17-10-24)27-7-14-46-15-8-27)54-36(53)49-18-12-28(13-19-49)50-20-11-26-3-1-2-4-31(26)47-35(50)52/h1-4,21-22,24,27-28,33,46H,5-20,23,45H2,(H,47,52)/t33-/m1/s1.

What are the key properties of [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 766.83 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-amino-3,5-bis(trifluoromethyl)phenyl]-3-oxo-5-(1-piperidin-4-ylpiperidin-4-yl)pentan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142886913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).