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

C31H30F3N7O3 — CID 11527287

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

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide (PubChem CID 11527287) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 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-4-pyridin-4-ylimidazolidin-1-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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide
• PubChem CID: 11527287
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccncc3)NC2=O)CC1
• InChI: InChI=1S/C31H30F3N7O3/c32-31(33,34)19-41-25-9-5-4-8-23(25)26(21-6-2-1-3-7-21)37-27(28(41)42)38-29(43)39-16-12-22(13-17-39)40-18-24(36-30(40)44)20-10-14-35-15-11-20/h1-11,14-15,22,24,27H,12-13,16-19H2,(H,36,44)(H,38,43)/t24?,27-/m0/s1
• InChIKey: WWTGPTRYHIVKDU-WKDCXCOVSA-N
• XLogP: 4.09
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.09
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-4-pyridin-4-ylimidazolidin-1-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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide (CID 11527287) is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-4-pyridin-4-ylimidazolidin-1-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-4-pyridin-4-ylimidazolidin-1-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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccncc3)NC2=O)CC1.

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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide?

The InChIKey is WWTGPTRYHIVKDU-WKDCXCOVSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c32-31(33,34)19-41-25-9-5-4-8-23(25)26(21-6-2-1-3-7-21)37-27(28(41)42)38-29(43)39-16-12-22(13-17-39)40-18-24(36-30(40)44)20-10-14-35-15-11-20/h1-11,14-15,22,24,27H,12-13,16-19H2,(H,36,44)(H,38,43)/t24?,27-/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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide?

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 4.09, 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-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11527287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).