4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C21H21F3N4O6S — CID 5080792

IUPAC4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIInChI=1S/C21H21F3N4O6S/c1-12-9-18(28-34-12)27-19(29)5-4-8-35(30,31)20-25-14(11-17(26-20)21(22,23)24)13-6-7-15(32-2)16(10-13)33-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,27,28,29)
InChIKeySLHLOLWJUOMYCD-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.67
Rot. Bonds9

About 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 5080792) has the molecular formula C21H21F3N4O6S and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID5080792
Molecular FormulaC21H21F3N4O6S
Molecular Weight514.48 g/mol
Exact Mass514.11
IUPAC Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIInChI=1S/C21H21F3N4O6S/c1-12-9-18(28-34-12)27-19(29)5-4-8-35(30,31)20-25-14(11-17(26-20)21(22,23)24)13-6-7-15(32-2)16(10-13)33-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,27,28,29)
InChIKeySLHLOLWJUOMYCD-UHFFFAOYSA-N
XLogP3.67
TPSA133.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-O-ethyl 4-O-methyl 5-[4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17382040
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 3442513
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propylpropanamide
CID 3148400
N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
CID 3148404
5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 134202172
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7659969
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
2-[6-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 53122688
[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 92906679
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide
CID 1258561
2-(2,4-dimethoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 19058874
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1166089

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 5080792) is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is SLHLOLWJUOMYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O6S/c1-12-9-18(28-34-12)27-19(29)5-4-8-35(30,31)20-25-14(11-17(26-20)21(22,23)24)13-6-7-15(32-2)16(10-13)33-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 514.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 5080792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).