5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C22H15F3N2O — CID 162534743

IUPAC5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2N1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21-18-7-3-4-8-19(18)27-20(28)13-26-21/h1-12H,13H2,(H,27,28)
InChIKeyCKLRLLCTFKXRQK-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.16
Rot. Bonds2

About 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one

5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 162534743) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID162534743
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2N1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21-18-7-3-4-8-19(18)27-20(28)13-26-21/h1-12H,13H2,(H,27,28)
InChIKeyCKLRLLCTFKXRQK-UHFFFAOYSA-N
XLogP5.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-pyridin-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163837079
7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161006111
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299
3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365866
6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346313
5-(2-fluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67474800
5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 137184527
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59966583
9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736880
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 162534743) is 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2N1.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is CKLRLLCTFKXRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21-18-7-3-4-8-19(18)27-20(28)13-26-21/h1-12H,13H2,(H,27,28).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 380.37 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 162534743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).