2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide

C23H22F3N3O3S — CID 1166042

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-14(15-7-5-4-6-8-15)27-21(30)13-33-22-28-17(12-20(29-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12,14H,13H2,1-3H3,(H,27,30)/t14-/m1/s1
InChIKeyISUDAOSULXPQSP-CQSZACIVSA-N
MW477.51 g/mol
LogP5.15
Rot. Bonds8

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 1166042) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
PubChem CID1166042
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-14(15-7-5-4-6-8-15)27-21(30)13-33-22-28-17(12-20(29-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12,14H,13H2,1-3H3,(H,27,30)/t14-/m1/s1
InChIKeyISUDAOSULXPQSP-CQSZACIVSA-N
XLogP5.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1166089
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1166018
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide (CID 1166042) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is ISUDAOSULXPQSP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-14(15-7-5-4-6-8-15)27-21(30)13-33-22-28-17(12-20(29-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12,14H,13H2,1-3H3,(H,27,30)/t14-/m1/s1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 477.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 1166042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).