4-[5-[4-(difluoromethoxy)phenyl]-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

C33H29F5N6O4 — CID 11571094

IUPAC4-[5-[4-(difluoromethoxy)phenyl]-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(-c3ccc(OC(F)F)cc3)[nH]c2=O)CC1
InChIInChI=1S/C33H29F5N6O4/c34-30(35)48-23-12-10-20(11-13-23)25-18-43(32(47)39-25)22-14-16-42(17-15-22)31(46)41-28-29(45)44(19-33(36,37)38)26-9-5-4-8-24(26)27(40-28)21-6-2-1-3-7-21/h1-13,18,22,28,30H,14-17,19H2,(H,39,47)(H,41,46)/t28-/m0/s1
InChIKeyGXUGBCNOHATAEU-NDEPHWFRSA-N
MW668.62 g/mol
LogP5.56
Rot. Bonds7

About 4-[5-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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 11571094) has the molecular formula C33H29F5N6O4 and a molecular weight of 668.62 g/mol. Its IUPAC name is 4-[5-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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 CID11571094
Molecular FormulaC33H29F5N6O4
Molecular Weight668.62 g/mol
Exact Mass668.22
IUPAC Name4-[5-[4-(difluoromethoxy)phenyl]-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(-c3ccc(OC(F)F)cc3)[nH]c2=O)CC1
InChIInChI=1S/C33H29F5N6O4/c34-30(35)48-23-12-10-20(11-13-23)25-18-43(32(47)39-25)22-14-16-42(17-15-22)31(46)41-28-29(45)44(19-33(36,37)38)26-9-5-4-8-24(26)27(40-28)21-6-2-1-3-7-21/h1-13,18,22,28,30H,14-17,19H2,(H,39,47)(H,41,46)/t28-/m0/s1
InChIKeyGXUGBCNOHATAEU-NDEPHWFRSA-N
XLogP5.56
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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 11571094) is 4-[5-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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(-c3ccc(OC(F)F)cc3)[nH]c2=O)CC1.
What is the InChIKey of 4-[5-[4-(difluoromethoxy)phenyl]-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 GXUGBCNOHATAEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H29F5N6O4/c34-30(35)48-23-12-10-20(11-13-23)25-18-43(32(47)39-25)22-14-16-42(17-15-22)31(46)41-28-29(45)44(19-33(36,37)38)26-9-5-4-8-24(26)27(40-28)21-6-2-1-3-7-21/h1-13,18,22,28,30H,14-17,19H2,(H,39,47)(H,41,46)/t28-/m0/s1.
What are the key properties of 4-[5-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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 668.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(difluoromethoxy)phenyl]-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 11571094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).