1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid

C41H25ClF6N4O4 — CID 160968989

IUPAC1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccc(C(=O)O)cc2)c1=O.N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H13F3N2O3.C20H12ClF3N2O/c22-21(23,24)17-10-18(14-4-2-1-3-5-14)26(19(27)16(17)11-25)12-13-6-8-15(9-7-13)20(28)29;21-17-9-5-4-8-14(17)12-26-18(13-6-2-1-3-7-13)10-16(20(22,23)24)15(11-25)19(26)27/h1-10H,12H2,(H,28,29);1-10H,12H2
InChIKeySXZWBGQHAOFEGL-UHFFFAOYSA-N
MW787.12 g/mol
LogP9.26
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid

1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid (PubChem CID 160968989) has the molecular formula C41H25ClF6N4O4 and a molecular weight of 787.12 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid
PubChem CID160968989
Molecular FormulaC41H25ClF6N4O4
Molecular Weight787.12 g/mol
Exact Mass786.15
IUPAC Name1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccc(C(=O)O)cc2)c1=O.N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H13F3N2O3.C20H12ClF3N2O/c22-21(23,24)17-10-18(14-4-2-1-3-5-14)26(19(27)16(17)11-25)12-13-6-8-15(9-7-13)20(28)29;21-17-9-5-4-8-14(17)12-26-18(13-6-2-1-3-7-13)10-16(20(22,23)24)15(11-25)19(26)27/h1-10H,12H2,(H,28,29);1-10H,12H2
InChIKeySXZWBGQHAOFEGL-UHFFFAOYSA-N
XLogP9.26
TPSA128.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.12
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid (CID 160968989) is 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccc(C(=O)O)cc2)c1=O.N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid?
The InChIKey is SXZWBGQHAOFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3.C20H12ClF3N2O/c22-21(23,24)17-10-18(14-4-2-1-3-5-14)26(19(27)16(17)11-25)12-13-6-8-15(9-7-13)20(28)29;21-17-9-5-4-8-14(17)12-26-18(13-6-2-1-3-7-13)10-16(20(22,23)24)15(11-25)19(26)27/h1-10H,12H2,(H,28,29);1-10H,12H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid?
1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid has a molecular weight of 787.12 g/mol, XLogP of 9.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[[3-cyano-2-oxo-6-phenyl-4-(trifluoromethyl)-1-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 160968989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).