4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C25H22F3N3O — CID 11351088

IUPAC4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C25H22F3N3O/c1-4-19-11-18(9-15(3)29-19)16-6-5-7-17(10-16)21-13-24(32)31-23-12-20(25(26,27)28)14(2)8-22(23)30-21/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyAFSJGBXRHLXBHV-UHFFFAOYSA-N
MW437.47 g/mol
LogP6.41
Rot. Bonds3

About 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11351088) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11351088
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C25H22F3N3O/c1-4-19-11-18(9-15(3)29-19)16-6-5-7-17(10-16)21-13-24(32)31-23-12-20(25(26,27)28)14(2)8-22(23)30-21/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyAFSJGBXRHLXBHV-UHFFFAOYSA-N
XLogP6.41
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11351088) is 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1.
What is the InChIKey of 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is AFSJGBXRHLXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-4-19-11-18(9-15(3)29-19)16-6-5-7-17(10-16)21-13-24(32)31-23-12-20(25(26,27)28)14(2)8-22(23)30-21/h5-12H,4,13H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 437.47 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11351088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).