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

C19H18F3N3OS — CID 90908645

IUPAC1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C19H18F3N3OS/c1-2-12-5-7-13(8-6-12)24-25-16(17-4-3-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h3-4,7,9-10,12,24H,2,5-6,8H2,1H3
InChIKeyUDJOHQXTRMMUHC-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.10
Rot. Bonds4

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

1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 90908645) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID90908645
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C19H18F3N3OS/c1-2-12-5-7-13(8-6-12)24-25-16(17-4-3-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h3-4,7,9-10,12,24H,2,5-6,8H2,1H3
InChIKeyUDJOHQXTRMMUHC-UHFFFAOYSA-N
XLogP5.10
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 90908645) is 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCC1CC=C(Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UDJOHQXTRMMUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-2-12-5-7-13(8-6-12)24-25-16(17-4-3-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h3-4,7,9-10,12,24H,2,5-6,8H2,1H3.
What are the key properties of 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 393.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexen-1-yl)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 90908645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).