1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C27H16F8N2O2S — CID 59726742

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16F8N2O2S/c1-2-39-19-6-15(5-17(8-19)26(30,31)32)16-7-24(40-13-16)23-10-21(27(33,34)35)20(11-36)25(38)37(23)12-14-3-4-18(28)9-22(14)29/h3-10,13H,2,12H2,1H3
InChIKeyZSMQSGROMVYMCP-UHFFFAOYSA-N
MW584.49 g/mol
LogP7.88
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726742) has the molecular formula C27H16F8N2O2S and a molecular weight of 584.49 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726742
Molecular FormulaC27H16F8N2O2S
Molecular Weight584.49 g/mol
Exact Mass584.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16F8N2O2S/c1-2-39-19-6-15(5-17(8-19)26(30,31)32)16-7-24(40-13-16)23-10-21(27(33,34)35)20(11-36)25(38)37(23)12-14-3-4-18(28)9-22(14)29/h3-10,13H,2,12H2,1H3
InChIKeyZSMQSGROMVYMCP-UHFFFAOYSA-N
XLogP7.88
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726742) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZSMQSGROMVYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8N2O2S/c1-2-39-19-6-15(5-17(8-19)26(30,31)32)16-7-24(40-13-16)23-10-21(27(33,34)35)20(11-36)25(38)37(23)12-14-3-4-18(28)9-22(14)29/h3-10,13H,2,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 584.49 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).