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

C23H21F3N4O — CID 118267016

IUPAC6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C23H21F3N4O/c1-29-11-12-30(18-8-6-17(7-9-18)23(24,25)26)21-10-5-15(13-16(21)14-29)19-3-2-4-20(28-19)22(27)31/h2-10,13H,11-12,14H2,1H3,(H2,27,31)
InChIKeyOFSVTWDVZRNYRW-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.45
Rot. Bonds3

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

6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (PubChem CID 118267016) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
PubChem CID118267016
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C23H21F3N4O/c1-29-11-12-30(18-8-6-17(7-9-18)23(24,25)26)21-10-5-15(13-16(21)14-29)19-3-2-4-20(28-19)22(27)31/h2-10,13H,11-12,14H2,1H3,(H2,27,31)
InChIKeyOFSVTWDVZRNYRW-UHFFFAOYSA-N
XLogP4.45
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,6-N-bis(2,6-dimethylphenyl)pyridine-2,6-dicarboxamide
CID 1010589
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-[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
(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
6-(3-Chloro-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide
CID 118158983
6-(3-Chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide
CID 118158989
6-[1-[4-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide
CID 118255633
6-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxamide
CID 118255648
6-[1-[4-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118255663
6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118267018
N2,N6-Bis(2-methylphenyl)-2,6-pyridinedicarboxamide
CID 766586

Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (CID 118267016) is 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1.
What is the InChIKey of 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is OFSVTWDVZRNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-29-11-12-30(18-8-6-17(7-9-18)23(24,25)26)21-10-5-15(13-16(21)14-29)19-3-2-4-20(28-19)22(27)31/h2-10,13H,11-12,14H2,1H3,(H2,27,31).
What are the key properties of 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118267016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).