N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H26F3N3OS — CID 55521467

IUPACN,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H26F3N3OS/c20-19(21,22)16-11-12-23-18(24-16)27-13-17(26)25(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11-12,14-15H,1-10,13H2
InChIKeyCTSVCKNHBMLXCE-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.08
Rot. Bonds5

About N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 55521467) has the molecular formula C19H26F3N3OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID55521467
Molecular FormulaC19H26F3N3OS
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC NameN,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H26F3N3OS/c20-19(21,22)16-11-12-23-18(24-16)27-13-17(26)25(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11-12,14-15H,1-10,13H2
InChIKeyCTSVCKNHBMLXCE-UHFFFAOYSA-N
XLogP5.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 55521467) is N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CTSVCKNHBMLXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3OS/c20-19(21,22)16-11-12-23-18(24-16)27-13-17(26)25(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11-12,14-15H,1-10,13H2.
What are the key properties of N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 401.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55521467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).