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

C31H28F3N7O3 — CID 11541725

IUPACN-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccn3)[nH]c2=O)CC1
InChIInChI=1S/C31H28F3N7O3/c32-31(33,34)19-41-25-12-5-4-10-22(25)26(20-8-2-1-3-9-20)37-27(28(41)42)38-29(43)39-16-13-21(14-17-39)40-18-24(36-30(40)44)23-11-6-7-15-35-23/h1-12,15,18,21,27H,13-14,16-17,19H2,(H,36,44)(H,38,43)/t27-/m0/s1
InChIKeyGLDCZEIFTKNZAP-MHZLTWQESA-N
MW603.61 g/mol
LogP4.36
Rot. Bonds5

About N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-pyridin-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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11541725) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID11541725
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC NameN-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccn3)[nH]c2=O)CC1
InChIInChI=1S/C31H28F3N7O3/c32-31(33,34)19-41-25-12-5-4-10-22(25)26(20-8-2-1-3-9-20)37-27(28(41)42)38-29(43)39-16-13-21(14-17-39)40-18-24(36-30(40)44)23-11-6-7-15-35-23/h1-12,15,18,21,27H,13-14,16-17,19H2,(H,36,44)(H,38,43)/t27-/m0/s1
InChIKeyGLDCZEIFTKNZAP-MHZLTWQESA-N
XLogP4.36
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyridin-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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11541725) is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-pyridin-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-pyridin-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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccn3)[nH]c2=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-5-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is GLDCZEIFTKNZAP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28F3N7O3/c32-31(33,34)19-41-25-12-5-4-10-22(25)26(20-8-2-1-3-9-20)37-27(28(41)42)38-29(43)39-16-13-21(14-17-39)40-18-24(36-30(40)44)23-11-6-7-15-35-23/h1-12,15,18,21,27H,13-14,16-17,19H2,(H,36,44)(H,38,43)/t27-/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-pyridin-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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 603.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11541725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).