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

C21H22F3N3OS — CID 124834358

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1
InChIInChI=1S/C21H22F3N3OS/c1-12-2-5-14(6-3-12)17-10-18(21(22,23)24)27-20(26-17)29-11-19(28)25-16-9-13-4-7-15(16)8-13/h2-3,5-6,10,13,15-16H,4,7-9,11H2,1H3,(H,25,28)/t13-,15-,16-/m0/s1
InChIKeyXYMNLQKAYZPYAG-BPUTZDHNSA-N
MW421.49 g/mol
LogP4.87
Rot. Bonds5

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

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 124834358) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID124834358
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1
InChIInChI=1S/C21H22F3N3OS/c1-12-2-5-14(6-3-12)17-10-18(21(22,23)24)27-20(26-17)29-11-19(28)25-16-9-13-4-7-15(16)8-13/h2-3,5-6,10,13,15-16H,4,7-9,11H2,1H3,(H,25,28)/t13-,15-,16-/m0/s1
InChIKeyXYMNLQKAYZPYAG-BPUTZDHNSA-N
XLogP4.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124832656
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 7030170
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2896571
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977584
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3144685
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 11901347
N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 7393177
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 124834358) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(-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,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XYMNLQKAYZPYAG-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-12-2-5-14(6-3-12)17-10-18(21(22,23)24)27-20(26-17)29-11-19(28)25-16-9-13-4-7-15(16)8-13/h2-3,5-6,10,13,15-16H,4,7-9,11H2,1H3,(H,25,28)/t13-,15-,16-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 421.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 124834358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).