4-[5-(3-methoxyphenyl)-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

C33H31F3N6O4 — CID 11512928

IUPAC4-[5-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C33H31F3N6O4/c1-46-24-11-7-10-22(18-24)26-19-41(32(45)37-26)23-14-16-40(17-15-23)31(44)39-29-30(43)42(20-33(34,35)36)27-13-6-5-12-25(27)28(38-29)21-8-3-2-4-9-21/h2-13,18-19,23,29H,14-17,20H2,1H3,(H,37,45)(H,39,44)/t29-/m0/s1
InChIKeyVFSPDTHUIIZSFQ-LJAQVGFWSA-N
MW632.64 g/mol
LogP4.97
Rot. Bonds6

About 4-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 11512928) has the molecular formula C33H31F3N6O4 and a molecular weight of 632.64 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 CID11512928
Molecular FormulaC33H31F3N6O4
Molecular Weight632.64 g/mol
Exact Mass632.24
IUPAC Name4-[5-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C33H31F3N6O4/c1-46-24-11-7-10-22(18-24)26-19-41(32(45)37-26)23-14-16-40(17-15-23)31(44)39-29-30(43)42(20-33(34,35)36)27-13-6-5-12-25(27)28(38-29)21-8-3-2-4-9-21/h2-13,18-19,23,29H,14-17,20H2,1H3,(H,37,45)(H,39,44)/t29-/m0/s1
InChIKeyVFSPDTHUIIZSFQ-LJAQVGFWSA-N
XLogP4.97
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 11512928) is 4-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 COc1cccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-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 VFSPDTHUIIZSFQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31F3N6O4/c1-46-24-11-7-10-22(18-24)26-19-41(32(45)37-26)23-14-16-40(17-15-23)31(44)39-29-30(43)42(20-33(34,35)36)27-13-6-5-12-25(27)28(38-29)21-8-3-2-4-9-21/h2-13,18-19,23,29H,14-17,20H2,1H3,(H,37,45)(H,39,44)/t29-/m0/s1.
What are the key properties of 4-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 632.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-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 11512928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).