N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H22F3N3O2S — CID 124832656

IUPACN-[(1S,2R,4S)-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)N[C@@H]3C[C@H]4CC[C@H]3C4)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)/t12-,14-,16+/m0/s1
InChIKeySCHFDWPSRAVRJA-DUVNUKRYSA-N
MW437.49 g/mol
LogP4.57
Rot. Bonds6

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 124832656) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID124832656
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-[(1S,2R,4S)-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)N[C@@H]3C[C@H]4CC[C@H]3C4)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)/t12-,14-,16+/m0/s1
InChIKeySCHFDWPSRAVRJA-DUVNUKRYSA-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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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383137
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124834358
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 7030170
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3144646
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 124832656) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2R,4S)-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)N[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SCHFDWPSRAVRJA-DUVNUKRYSA-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)/t12-,14-,16+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(1S,2R,4S)-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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 124832656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).