N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H18F3N3OS — CID 25497294

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3OS/c1-9-4-2-3-5-10(9)19-12(21)8-22-13-18-7-6-11(20-13)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,21)/t9-,10+/m1/s1
InChIKeyMTRYSWUETGCCRD-ZJUUUORDSA-N
MW333.38 g/mol
LogP3.28
Rot. Bonds4

About N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 25497294) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID25497294
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3OS/c1-9-4-2-3-5-10(9)19-12(21)8-22-13-18-7-6-11(20-13)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,21)/t9-,10+/m1/s1
InChIKeyMTRYSWUETGCCRD-ZJUUUORDSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 25497294) is N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is MTRYSWUETGCCRD-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c1-9-4-2-3-5-10(9)19-12(21)8-22-13-18-7-6-11(20-13)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,19,21)/t9-,10+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 333.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 25497294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).