3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide

C24H16Cl2F3N3O2 — CID 10097695

IUPAC3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H16Cl2F3N3O2/c25-16-10-15(11-17(26)12-16)22(33)31-21-23(34)32(13-24(27,28)29)19-9-5-4-8-18(19)20(30-21)14-6-2-1-3-7-14/h1-12,21H,13H2,(H,31,33)/t21-/m0/s1
InChIKeyWASCNOOTYPUVKD-NRFANRHFSA-N
MW506.31 g/mol
LogP5.50
Rot. Bonds4

About 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide

3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 10097695) has the molecular formula C24H16Cl2F3N3O2 and a molecular weight of 506.31 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID10097695
Molecular FormulaC24H16Cl2F3N3O2
Molecular Weight506.31 g/mol
Exact Mass505.06
IUPAC Name3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H16Cl2F3N3O2/c25-16-10-15(11-17(26)12-16)22(33)31-21-23(34)32(13-24(27,28)29)19-9-5-4-8-18(19)20(30-21)14-6-2-1-3-7-14/h1-12,21H,13H2,(H,31,33)/t21-/m0/s1
InChIKeyWASCNOOTYPUVKD-NRFANRHFSA-N
XLogP5.50
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L 735821
CID 5282279
4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208241
(S)-N-[5-(2-Fluoro-phenyl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-4-iodo-benzamide
CID 14208296
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
CID 14208297
N-[5-(2-Fluoro-phenyl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-iodo-benzamide
CID 14208303
4-Chloro-N-[5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-benzamide
CID 20190197
3,4-Dichloro-N-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 5279119
N-[2-(7-Chloro-1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-4-fluoro-benzamide
CID 10599027
2-Amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 14208268
4-{3-[(S)-3-(3,4-Difluoro-phenyl)-2-methyl-propionylamino]-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl}-benzamide
CID 44354431
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-3,5-dichlorobenzamide
CID 9826435
4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10115103

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide (CID 10097695) is 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is WASCNOOTYPUVKD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O2/c25-16-10-15(11-17(26)12-16)22(33)31-21-23(34)32(13-24(27,28)29)19-9-5-4-8-18(19)20(30-21)14-6-2-1-3-7-14/h1-12,21H,13H2,(H,31,33)/t21-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide?
3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 506.31 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 10097695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).