4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

C30H26F4N6O3 — CID 11215502

About 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (PubChem CID 11215502) has the molecular formula C30H26F4N6O3 and a molecular weight of 594.57 g/mol. Its IUPAC name is 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
• PubChem CID: 11215502
• Molecular Formula: C30H26F4N6O3
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.20
• IUPAC Name: 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1
• InChI: InChI=1S/C30H26F4N6O3/c31-19-10-11-22-24(16-19)40(29(43)35-22)20-12-14-38(15-13-20)28(42)37-26-27(41)39(17-30(32,33)34)23-9-5-4-8-21(23)25(36-26)18-6-2-1-3-7-18/h1-11,16,20,26H,12-15,17H2,(H,35,43)(H,37,42)/t26-/m0/s1
• InChIKey: PSZCYQFNVGJTLN-SANMLTNESA-N
• XLogP: 4.59
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (CID 11215502) is 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1.

What is the InChIKey of 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The InChIKey is PSZCYQFNVGJTLN-SANMLTNESA-N. The full InChI is InChI=1S/C30H26F4N6O3/c31-19-10-11-22-24(16-19)40(29(43)35-22)20-12-14-38(15-13-20)28(42)37-26-27(41)39(17-30(32,33)34)23-9-5-4-8-21(23)25(36-26)18-6-2-1-3-7-18/h1-11,16,20,26H,12-15,17H2,(H,35,43)(H,37,42)/t26-/m0/s1.

What are the key properties of 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 11215502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).