3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium

C27H28F3N4O2+ — CID 144577023

IUPAC3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCCC[NH+](C)C)cn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H27F3N4O2/c1-18-24(21-6-4-7-22(14-21)27(28,29)30)25(35)23(26(36)32-12-5-13-33(2)3)17-34(18)16-20-10-8-19(15-31)9-11-20/h4,6-11,14,17H,5,12-13,16H2,1-3H3,(H,32,36)/p+1
InChIKeyLPGGHJASCRJOFK-UHFFFAOYSA-O
MW497.54 g/mol
LogP3.03
Rot. Bonds8

About 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium

3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium (PubChem CID 144577023) has the molecular formula C27H28F3N4O2+ and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
PubChem CID144577023
Molecular FormulaC27H28F3N4O2+
Molecular Weight497.54 g/mol
Exact Mass497.22
IUPAC Name3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCCC[NH+](C)C)cn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H27F3N4O2/c1-18-24(21-6-4-7-22(14-21)27(28,29)30)25(35)23(26(36)32-12-5-13-33(2)3)17-34(18)16-20-10-8-19(15-31)9-11-20/h4,6-11,14,17H,5,12-13,16H2,1-3H3,(H,32,36)/p+1
InChIKeyLPGGHJASCRJOFK-UHFFFAOYSA-O
XLogP3.03
TPSA79.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73050887
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123685161
1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 144577015
1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 127053905
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-1-(2-methylpyrazol-3-yl)-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73332357
1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
CID 86711569
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-3-fluorophenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123398999
N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296560
1-ethyl-N-(3-methoxypropyl)-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133526
N-[[5-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-1-hydroxypyridin-1-ium-2-yl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123655743
N-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-1-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 89489641
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium (CID 144577023) is 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCCC[NH+](C)C)cn1Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The InChIKey is LPGGHJASCRJOFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27F3N4O2/c1-18-24(21-6-4-7-22(14-21)27(28,29)30)25(35)23(26(36)32-12-5-13-33(2)3)17-34(18)16-20-10-8-19(15-31)9-11-20/h4,6-11,14,17H,5,12-13,16H2,1-3H3,(H,32,36)/p+1.
What are the key properties of 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium?
3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium has a molecular weight of 497.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 144577023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).