methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate

C15H18F3N3O3S — CID 71891399

IUPACmethyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2nccc(C(F)(F)F)n2)CCCCC1
InChIInChI=1S/C15H18F3N3O3S/c1-24-12(23)14(6-3-2-4-7-14)21-11(22)9-25-13-19-8-5-10(20-13)15(16,17)18/h5,8H,2-4,6-7,9H2,1H3,(H,21,22)
InChIKeyGPKJNDJERQYYSC-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.58
Rot. Bonds5

About methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate (PubChem CID 71891399) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate
PubChem CID71891399
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Namemethyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2nccc(C(F)(F)F)n2)CCCCC1
InChIInChI=1S/C15H18F3N3O3S/c1-24-12(23)14(6-3-2-4-7-14)21-11(22)9-25-13-19-8-5-10(20-13)15(16,17)18/h5,8H,2-4,6-7,9H2,1H3,(H,21,22)
InChIKeyGPKJNDJERQYYSC-UHFFFAOYSA-N
XLogP2.58
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate (CID 71891399) is methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CSc2nccc(C(F)(F)F)n2)CCCCC1.
What is the InChIKey of methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GPKJNDJERQYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-24-12(23)14(6-3-2-4-7-14)21-11(22)9-25-13-19-8-5-10(20-13)15(16,17)18/h5,8H,2-4,6-7,9H2,1H3,(H,21,22).
What are the key properties of methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 71891399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).