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

C33H31F3N6O3 — CID 11549001

IUPAC4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(Cc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C33H31F3N6O3/c34-33(35,36)21-42-27-14-8-7-13-26(27)28(23-11-5-2-6-12-23)38-29(30(42)43)39-31(44)40-17-15-25(16-18-40)41-20-24(37-32(41)45)19-22-9-3-1-4-10-22/h1-14,20,25,29H,15-19,21H2,(H,37,45)(H,39,44)/t29-/m0/s1
InChIKeyVTFMXSXRVJOFLQ-LJAQVGFWSA-N
MW616.64 g/mol
LogP4.89
Rot. Bonds6

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

4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (PubChem CID 11549001) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 g/mol. Its IUPAC name is 4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
PubChem CID11549001
Molecular FormulaC33H31F3N6O3
Molecular Weight616.64 g/mol
Exact Mass616.24
IUPAC Name4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(Cc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C33H31F3N6O3/c34-33(35,36)21-42-27-14-8-7-13-26(27)28(23-11-5-2-6-12-23)38-29(30(42)43)39-31(44)40-17-15-25(16-18-40)41-20-24(37-32(41)45)19-22-9-3-1-4-10-22/h1-14,20,25,29H,15-19,21H2,(H,37,45)(H,39,44)/t29-/m0/s1
InChIKeyVTFMXSXRVJOFLQ-LJAQVGFWSA-N
XLogP4.89
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2-oxo-1H-imidazol-3-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-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (CID 11549001) is 4-(5-benzyl-2-oxo-1H-imidazol-3-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-(5-benzyl-2-oxo-1H-imidazol-3-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-(5-benzyl-2-oxo-1H-imidazol-3-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(n2cc(Cc3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of 4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The InChIKey is VTFMXSXRVJOFLQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c34-33(35,36)21-42-27-14-8-7-13-26(27)28(23-11-5-2-6-12-23)38-29(30(42)43)39-31(44)40-17-15-25(16-18-40)41-20-24(37-32(41)45)19-22-9-3-1-4-10-22/h1-14,20,25,29H,15-19,21H2,(H,37,45)(H,39,44)/t29-/m0/s1.
What are the key properties of 4-(5-benzyl-2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
4-(5-benzyl-2-oxo-1H-imidazol-3-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 616.64 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2-oxo-1H-imidazol-3-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 11549001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).