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

C28H18F8N2O2S2 — CID 59726740

IUPAC1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCS(=O)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H18F8N2O2S2/c1-2-7-42(40)19-9-16(8-17(10-19)27(31,32)33)24-5-6-25(41-24)23-12-21(28(34,35)36)20(13-37)26(39)38(23)14-15-3-4-18(29)11-22(15)30/h3-6,8-12H,2,7,14H2,1H3
InChIKeyZVLCRDPHUNAUAO-UHFFFAOYSA-N
MW630.58 g/mol
LogP8.00
Rot. Bonds7

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

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726740) has the molecular formula C28H18F8N2O2S2 and a molecular weight of 630.58 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726740
Molecular FormulaC28H18F8N2O2S2
Molecular Weight630.58 g/mol
Exact Mass630.07
IUPAC Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCS(=O)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H18F8N2O2S2/c1-2-7-42(40)19-9-16(8-17(10-19)27(31,32)33)24-5-6-25(41-24)23-12-21(28(34,35)36)20(13-37)26(39)38(23)14-15-3-4-18(29)11-22(15)30/h3-6,8-12H,2,7,14H2,1H3
InChIKeyZVLCRDPHUNAUAO-UHFFFAOYSA-N
XLogP8.00
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726740) is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCS(=O)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZVLCRDPHUNAUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8N2O2S2/c1-2-7-42(40)19-9-16(8-17(10-19)27(31,32)33)24-5-6-25(41-24)23-12-21(28(34,35)36)20(13-37)26(39)38(23)14-15-3-4-18(29)11-22(15)30/h3-6,8-12H,2,7,14H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 630.58 g/mol, XLogP of 8.00, 7 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]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).