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

C31H22F8N2O3S — CID 59726653

IUPAC6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H22F8N2O3S/c1-2-3-9-45(43,44)24-12-21(11-22(13-24)30(34,35)36)18-5-4-6-19(10-18)28-15-26(31(37,38)39)25(16-40)29(42)41(28)17-20-7-8-23(32)14-27(20)33/h4-8,10-15H,2-3,9,17H2,1H3
InChIKeyOTHUPFHOIYXUMJ-UHFFFAOYSA-N
MW654.58 g/mol
LogP7.99
Rot. Bonds8

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

6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726653) has the molecular formula C31H22F8N2O3S and a molecular weight of 654.58 g/mol. Its IUPAC name is 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726653
Molecular FormulaC31H22F8N2O3S
Molecular Weight654.58 g/mol
Exact Mass654.12
IUPAC Name6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H22F8N2O3S/c1-2-3-9-45(43,44)24-12-21(11-22(13-24)30(34,35)36)18-5-4-6-19(10-18)28-15-26(31(37,38)39)25(16-40)29(42)41(28)17-20-7-8-23(32)14-27(20)33/h4-8,10-15H,2-3,9,17H2,1H3
InChIKeyOTHUPFHOIYXUMJ-UHFFFAOYSA-N
XLogP7.99
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.58
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726653) is 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCS(=O)(=O)c1cc(-c2cccc(-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-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OTHUPFHOIYXUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F8N2O3S/c1-2-3-9-45(43,44)24-12-21(11-22(13-24)30(34,35)36)18-5-4-6-19(10-18)28-15-26(31(37,38)39)25(16-40)29(42)41(28)17-20-7-8-23(32)14-27(20)33/h4-8,10-15H,2-3,9,17H2,1H3.
What are the key properties of 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 654.58 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).