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

C24H20F3N3O — CID 11362246

IUPAC4-[3-(2-ethyl-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)ccn1
InChIInChI=1S/C24H20F3N3O/c1-3-18-11-16(7-8-28-18)15-5-4-6-17(10-15)20-13-23(31)30-22-12-19(24(25,26)27)14(2)9-21(22)29-20/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyCHTAULFZQPVWNJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.10
Rot. Bonds3

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

4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11362246) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11362246
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[3-(2-ethyl-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)ccn1
InChIInChI=1S/C24H20F3N3O/c1-3-18-11-16(7-8-28-18)15-5-4-6-17(10-15)20-13-23(31)30-22-12-19(24(25,26)27)14(2)9-21(22)29-20/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyCHTAULFZQPVWNJ-UHFFFAOYSA-N
XLogP6.10
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11362246) is 4-[3-(2-ethyl-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-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-ethyl-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)ccn1.
What is the InChIKey of 4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is CHTAULFZQPVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-3-18-11-16(7-8-28-18)15-5-4-6-17(10-15)20-13-23(31)30-22-12-19(24(25,26)27)14(2)9-21(22)29-20/h4-12H,3,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 423.44 g/mol, XLogP of 6.10, 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-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11362246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).