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

C20H22F3N3O4S — CID 1166018

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC[C@H]3CCCO3)n2)cc1OC
InChIInChI=1S/C20H22F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,24,27)/t13-/m1/s1
InChIKeyQDTSADZSTNTATQ-CYBMUJFWSA-N
MW457.47 g/mol
LogP3.57
Rot. Bonds8

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

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1166018) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID1166018
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC[C@H]3CCCO3)n2)cc1OC
InChIInChI=1S/C20H22F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,24,27)/t13-/m1/s1
InChIKeyQDTSADZSTNTATQ-CYBMUJFWSA-N
XLogP3.57
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 1166042
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
2-[[5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92657535
3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 162572057
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2126590
2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43952697
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3144684
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 1166018) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC[C@H]3CCCO3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is QDTSADZSTNTATQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,24,27)/t13-/m1/s1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 457.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1166018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).