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

C22H16F3N3O — CID 11211597

IUPAC4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C22H16F3N3O/c1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(22(23,24)25)5-6-18(20)27-19/h2-11H,12H2,1H3,(H,28,29)
InChIKeyDFWDFOZNVALGES-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.54
Rot. Bonds2

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

4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11211597) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11211597
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C22H16F3N3O/c1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(22(23,24)25)5-6-18(20)27-19/h2-11H,12H2,1H3,(H,28,29)
InChIKeyDFWDFOZNVALGES-UHFFFAOYSA-N
XLogP5.54
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide
CID 57519544
N-(cyanomethyl)-4-methyl-2-[3-(pyridin-2-yl)phenyl]pentanamide
CID 10924832
Ro-4491533
CID 11158623
N-(4-tert-butylphenyl)-4-(pyridin-2-yl)benzamide
CID 11472986
N-methyl-5-(2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)ethynyl)picolinamide
CID 11669282
4,4-Diphenyl-N-(pyridin-3-yl)-butyramide
CID 11976417
4-methyl-3-(2-(quinoxalin-2-yl)ethynyl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109024
N-(4-aminobiphenyl-3-yl)nicotinamide
CID 44454415
4-Acetamido-N-(2-amino-5-(pyridin-4-yl)phenyl)benzamide
CID 118987449
N-(4-tert-butylphenyl)-4-(3-fluoropyridin-2-yl)benzamide
CID 11152242
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 42639933
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11211597) is 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.
What is the InChIKey of 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DFWDFOZNVALGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(22(23,24)25)5-6-18(20)27-19/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 395.38 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11211597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).