1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H16ClF3N2O3S2 — CID 59726567

IUPAC1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C25H16ClF3N2O3S2/c1-36(33,34)17-8-6-15(7-9-17)22-10-11-23(35-22)21-12-19(25(27,28)29)18(13-30)24(32)31(21)14-16-4-2-3-5-20(16)26/h2-12H,14H2,1H3
InChIKeyAPNYMKDWNLIVOZ-UHFFFAOYSA-N
MW549.00 g/mol
LogP6.24
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726567) has the molecular formula C25H16ClF3N2O3S2 and a molecular weight of 549.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726567
Molecular FormulaC25H16ClF3N2O3S2
Molecular Weight549.00 g/mol
Exact Mass548.02
IUPAC Name1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C25H16ClF3N2O3S2/c1-36(33,34)17-8-6-15(7-9-17)22-10-11-23(35-22)21-12-19(25(27,28)29)18(13-30)24(32)31(21)14-16-4-2-3-5-20(16)26/h2-12H,14H2,1H3
InChIKeyAPNYMKDWNLIVOZ-UHFFFAOYSA-N
XLogP6.24
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.00
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726567) is 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3Cl)s2)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is APNYMKDWNLIVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N2O3S2/c1-36(33,34)17-8-6-15(7-9-17)22-10-11-23(35-22)21-12-19(25(27,28)29)18(13-30)24(32)31(21)14-16-4-2-3-5-20(16)26/h2-12H,14H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 549.00 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).