6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide

C24H21F3N4O2 — CID 118267018

IUPAC6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C24H21F3N4O2/c1-15(32)30-11-12-31(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-30)20-3-2-4-21(29-20)23(28)33/h2-10,13H,11-12,14H2,1H3,(H2,28,33)
InChIKeyOZCMNHNQHPBBRI-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.37
Rot. Bonds3

About 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide

6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (PubChem CID 118267018) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
PubChem CID118267018
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C24H21F3N4O2/c1-15(32)30-11-12-31(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-30)20-3-2-4-21(29-20)23(28)33/h2-10,13H,11-12,14H2,1H3,(H2,28,33)
InChIKeyOZCMNHNQHPBBRI-UHFFFAOYSA-N
XLogP4.37
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
2-N,6-N-bis(2,6-dimethylphenyl)pyridine-2,6-dicarboxamide
CID 1010589
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
7-[3,5-Bis(trifluoromethyl)benzyl]-6,7,8,9,10,12-hexahydro-5-(4-methylphenyl)-6,12-dioxo[1,4)diazepino[2,1-g][1,7]naphthyridine
CID 10816374
N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 118374760
4-anilino-N-cyclopentyl-6-methylquinoline-2-carboxamide
CID 164946684
N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide
CID 6539884
(5-trifluoromethyl-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-methanone
CID 10018335
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10414428
(R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-7,8,9,10-tetrahydro-1,7,10a-triaza-cyclohepta[b]naphthalene-6,11-dione
CID 10698085

Frequently Asked Questions

What is the IUPAC name of 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (CID 118267018) is 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1.
What is the InChIKey of 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is OZCMNHNQHPBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(32)30-11-12-31(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-30)20-3-2-4-21(29-20)23(28)33/h2-10,13H,11-12,14H2,1H3,(H2,28,33).
What are the key properties of 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).