N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C24H21F3N4O — CID 130405161

IUPACN-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCCNc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1C#N
InChIInChI=1S/C24H21F3N4O/c1-3-9-29-22-17(13-28)10-18(14-30-22)21-12-20(8-7-15(21)2)31-23(32)16-5-4-6-19(11-16)24(25,26)27/h4-8,10-12,14H,3,9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQSBFYVNJXJICSJ-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.02
Rot. Bonds6

About N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130405161) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID130405161
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC NameN-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCCNc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1C#N
InChIInChI=1S/C24H21F3N4O/c1-3-9-29-22-17(13-28)10-18(14-30-22)21-12-20(8-7-15(21)2)31-23(32)16-5-4-6-19(11-16)24(25,26)27/h4-8,10-12,14H,3,9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQSBFYVNJXJICSJ-UHFFFAOYSA-N
XLogP6.02
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130404988
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 90937276
N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 11864207
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
5-(propylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109223100
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 130405161) is N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCCNc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1C#N.
What is the InChIKey of N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QSBFYVNJXJICSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-3-9-29-22-17(13-28)10-18(14-30-22)21-12-20(8-7-15(21)2)31-23(32)16-5-4-6-19(11-16)24(25,26)27/h4-8,10-12,14H,3,9H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.45 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130405161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).