N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H22F3N3O2S — CID 21383137

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC3CC4CCC3C4)n2)cc1
InChIInChI=1S/C21H22F3N3O2S/c1-29-15-6-4-13(5-7-15)17-10-18(21(22,23)24)27-20(26-17)30-11-19(28)25-16-9-12-2-3-14(16)8-12/h4-7,10,12,14,16H,2-3,8-9,11H2,1H3,(H,25,28)
InChIKeySCHFDWPSRAVRJA-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.57
Rot. Bonds6

About N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 21383137) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID21383137
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC3CC4CCC3C4)n2)cc1
InChIInChI=1S/C21H22F3N3O2S/c1-29-15-6-4-13(5-7-15)17-10-18(21(22,23)24)27-20(26-17)30-11-19(28)25-16-9-12-2-3-14(16)8-12/h4-7,10,12,14,16H,2-3,8-9,11H2,1H3,(H,25,28)
InChIKeySCHFDWPSRAVRJA-UHFFFAOYSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 21383137) is N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC3CC4CCC3C4)n2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SCHFDWPSRAVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-29-15-6-4-13(5-7-15)17-10-18(21(22,23)24)27-20(26-17)30-11-19(28)25-16-9-12-2-3-14(16)8-12/h4-7,10,12,14,16H,2-3,8-9,11H2,1H3,(H,25,28).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 437.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 21383137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).