N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide

C29H31F3N6O3 — CID 11570464

About N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11570464) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
• PubChem CID: 11570464
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
• SMILES: CC(C)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(=O)[nH]1
• InChI: InChI=1S/C29H31F3N6O3/c1-18(2)22-16-37(28(41)33-22)20-12-14-36(15-13-20)27(40)35-25-26(39)38(17-29(30,31)32)23-11-7-6-10-21(23)24(34-25)19-8-4-3-5-9-19/h3-11,16,18,20,25H,12-15,17H2,1-2H3,(H,33,41)(H,35,40)/t25-/m0/s1
• InChIKey: ACRITJBLUVYWQP-VWLOTQADSA-N
• XLogP: 4.42
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11570464) is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide is CC(C)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(=O)[nH]1.

What is the InChIKey of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide?

The InChIKey is ACRITJBLUVYWQP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18(2)22-16-37(28(41)33-22)20-12-14-36(15-13-20)27(40)35-25-26(39)38(17-29(30,31)32)23-11-7-6-10-21(23)24(34-25)19-8-4-3-5-9-19/h3-11,16,18,20,25H,12-15,17H2,1-2H3,(H,33,41)(H,35,40)/t25-/m0/s1.

What are the key properties of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide?

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11570464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).