2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide

C25H17F6N3O2 — CID 142044329

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C25H17F6N3O2/c26-24(27,28)16-11-10-15(18(13-16)25(29,30)31)12-20(35)33-22-23(36)32-19-9-5-4-8-17(19)21(34-22)14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,32,36)(H,33,35)
InChIKeyUFEKPIUCYSXSID-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.20
Rot. Bonds4

About 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide

2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 142044329) has the molecular formula C25H17F6N3O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
PubChem CID142044329
Molecular FormulaC25H17F6N3O2
Molecular Weight505.42 g/mol
Exact Mass505.12
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C25H17F6N3O2/c26-24(27,28)16-11-10-15(18(13-16)25(29,30)31)12-20(35)33-22-23(36)32-19-9-5-4-8-17(19)21(34-22)14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,32,36)(H,33,35)
InChIKeyUFEKPIUCYSXSID-UHFFFAOYSA-N
XLogP5.20
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11705127
(2S)-5-oxo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pyrrolidine-2-carboxamide
CID 22940585
4-fluoro-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzohydrazide
CID 142743863
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 135306740
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea
CID 134461207

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide (CID 142044329) is 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide is O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is UFEKPIUCYSXSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O2/c26-24(27,28)16-11-10-15(18(13-16)25(29,30)31)12-20(35)33-22-23(36)32-19-9-5-4-8-17(19)21(34-22)14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,32,36)(H,33,35).
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 505.42 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 142044329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).