2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H16F3N3O2S — CID 1128971

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)15-10-16(13-4-2-1-3-5-13)24-18(14(15)11-23)28-12-17(26)25-6-8-27-9-7-25/h1-5,10H,6-9,12H2
InChIKeyYKMDAMBPINNZLP-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.59
Rot. Bonds4

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1128971) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1128971
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)15-10-16(13-4-2-1-3-5-13)24-18(14(15)11-23)28-12-17(26)25-6-8-27-9-7-25/h1-5,10H,6-9,12H2
InChIKeyYKMDAMBPINNZLP-UHFFFAOYSA-N
XLogP3.59
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1128971) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YKMDAMBPINNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-19(21,22)15-10-16(13-4-2-1-3-5-13)24-18(14(15)11-23)28-12-17(26)25-6-8-27-9-7-25/h1-5,10H,6-9,12H2.
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 407.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1128971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).