1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

C21H14ClF3N2O — CID 59099060

IUPAC1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H14ClF3N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3
InChIKeyHCBCNWXNHIKPII-UHFFFAOYSA-N
MW402.80 g/mol
LogP6.10
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099060) has the molecular formula C21H14ClF3N2O and a molecular weight of 402.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099060
Molecular FormulaC21H14ClF3N2O
Molecular Weight402.80 g/mol
Exact Mass402.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H14ClF3N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3
InChIKeyHCBCNWXNHIKPII-UHFFFAOYSA-N
XLogP6.10
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

F16357
CID 19323337
1-(2,6-Dichlorobenzyl)-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 3401702
1-[(4-Chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 16017658
1-Benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 16017935
(3Z)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-fluorophenyl)methylidene]pyrrol-2-one
CID 168296442
Pyrazine-2,3-dione, 1-(2-chloro-6-fluorobenzyl)-4-phenethyl-1,4-dihydro-
CID 6421977
Clobenzorex, N-trifluoroacetyl
CID 580660
5-(4-Chlorophenyl)-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 1479123
4-(4-Chlorophenyl)-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 1487465
6-(4-Chlorophenyl)-2-oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 1488318
1-(2,6-Dichlorobenzyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 2765210
1-(2-Chloro-6-fluorobenzyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 2765211

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099060) is 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is HCBCNWXNHIKPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 402.80 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).