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

C29H20F8N2O3S2 — CID 59726855

IUPAC6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H20F8N2O3S2/c1-2-3-6-44(41,42)21-8-17(7-19(10-21)28(32,33)34)18-9-26(43-15-18)25-12-23(29(35,36)37)22(13-38)27(40)39(25)14-16-4-5-20(30)11-24(16)31/h4-5,7-12,15H,2-3,6,14H2,1H3
InChIKeyIEGWYPHAEBHCIV-UHFFFAOYSA-N
MW660.61 g/mol
LogP8.05
Rot. Bonds8

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

6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726855) has the molecular formula C29H20F8N2O3S2 and a molecular weight of 660.61 g/mol. Its IUPAC name is 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726855
Molecular FormulaC29H20F8N2O3S2
Molecular Weight660.61 g/mol
Exact Mass660.08
IUPAC Name6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H20F8N2O3S2/c1-2-3-6-44(41,42)21-8-17(7-19(10-21)28(32,33)34)18-9-26(43-15-18)25-12-23(29(35,36)37)22(13-38)27(40)39(25)14-16-4-5-20(30)11-24(16)31/h4-5,7-12,15H,2-3,6,14H2,1H3
InChIKeyIEGWYPHAEBHCIV-UHFFFAOYSA-N
XLogP8.05
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.61
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726855) is 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCS(=O)(=O)c1cc(-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 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IEGWYPHAEBHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F8N2O3S2/c1-2-3-6-44(41,42)21-8-17(7-19(10-21)28(32,33)34)18-9-26(43-15-18)25-12-23(29(35,36)37)22(13-38)27(40)39(25)14-16-4-5-20(30)11-24(16)31/h4-5,7-12,15H,2-3,6,14H2,1H3.
What are the key properties of 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 660.61 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).