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

C20H18F3N3O2S — CID 2225007

IUPAC2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCOCC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)25-19(15(16)13-24)29-11-6-18(27)26-7-9-28-10-8-26/h1-5,12H,6-11H2
InChIKeyRQGNSJYILJJWSY-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.98
Rot. Bonds5

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

2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2225007) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2225007
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCOCC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)25-19(15(16)13-24)29-11-6-18(27)26-7-9-28-10-8-26/h1-5,12H,6-11H2
InChIKeyRQGNSJYILJJWSY-UHFFFAOYSA-N
XLogP3.98
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2225007) is 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCOCC1.
What is the InChIKey of 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RQGNSJYILJJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)25-19(15(16)13-24)29-11-6-18(27)26-7-9-28-10-8-26/h1-5,12H,6-11H2.
What are the key properties of 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 421.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-yl-3-oxopropyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2225007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).