2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H14F4N2OS — CID 16957372

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H14F4N2OS/c1-11-9-15(18(20,21)22)14(10-23)17(24-11)26-8-2-3-16(25)12-4-6-13(19)7-5-12/h4-7,9H,2-3,8H2,1H3
InChIKeyLVNWLOICWWZQRV-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 16957372) has the molecular formula C18H14F4N2OS and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID16957372
Molecular FormulaC18H14F4N2OS
Molecular Weight382.38 g/mol
Exact Mass382.08
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H14F4N2OS/c1-11-9-15(18(20,21)22)14(10-23)17(24-11)26-8-2-3-16(25)12-4-6-13(19)7-5-12/h4-7,9H,2-3,8H2,1H3
InChIKeyLVNWLOICWWZQRV-UHFFFAOYSA-N
XLogP5.17
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 16957372) is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCCCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LVNWLOICWWZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2OS/c1-11-9-15(18(20,21)22)14(10-23)17(24-11)26-8-2-3-16(25)12-4-6-13(19)7-5-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 382.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 16957372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).