N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C14H18F3N3OS — CID 47019972

IUPACN-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESO=C(CCSc1nccc(C(F)(F)F)n1)NC1CCCCC1
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)11-6-8-18-13(20-11)22-9-7-12(21)19-10-4-2-1-3-5-10/h6,8,10H,1-5,7,9H2,(H,19,21)
InChIKeyXBZLKMZRDGLBGR-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.43
Rot. Bonds5

About N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 47019972) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID47019972
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC NameN-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESO=C(CCSc1nccc(C(F)(F)F)n1)NC1CCCCC1
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)11-6-8-18-13(20-11)22-9-7-12(21)19-10-4-2-1-3-5-10/h6,8,10H,1-5,7,9H2,(H,19,21)
InChIKeyXBZLKMZRDGLBGR-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 47019972) is N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is O=C(CCSc1nccc(C(F)(F)F)n1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is XBZLKMZRDGLBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c15-14(16,17)11-6-8-18-13(20-11)22-9-7-12(21)19-10-4-2-1-3-5-10/h6,8,10H,1-5,7,9H2,(H,19,21).
What are the key properties of N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 333.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 47019972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).