1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F3N3OS — CID 90723760

IUPAC1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C18H16F3N3OS/c1-11-4-6-12(7-5-11)23-24-15(16-3-2-8-26-16)9-14(18(19,20)21)13(10-22)17(24)25/h2-3,6,8-9,11,23H,4-5,7H2,1H3
InChIKeyLSWRRPWNGVDJNF-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.71
Rot. Bonds3

About 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 90723760) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID90723760
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C18H16F3N3OS/c1-11-4-6-12(7-5-11)23-24-15(16-3-2-8-26-16)9-14(18(19,20)21)13(10-22)17(24)25/h2-3,6,8-9,11,23H,4-5,7H2,1H3
InChIKeyLSWRRPWNGVDJNF-UHFFFAOYSA-N
XLogP4.71
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 90723760) is 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1.
What is the InChIKey of 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LSWRRPWNGVDJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-11-4-6-12(7-5-11)23-24-15(16-3-2-8-26-16)9-14(18(19,20)21)13(10-22)17(24)25/h2-3,6,8-9,11,23H,4-5,7H2,1H3.
What are the key properties of 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 379.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 90723760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).