3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C19H17F3N4O3S — CID 652820

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C19H17F3N4O3S/c1-11-9-16(26-29-11)25-17(27)7-8-30-18-23-14(10-15(24-18)19(20,21)22)12-3-5-13(28-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyNOACGFZBPSWQOA-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.59
Rot. Bonds7

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 652820) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID652820
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C19H17F3N4O3S/c1-11-9-16(26-29-11)25-17(27)7-8-30-18-23-14(10-15(24-18)19(20,21)22)12-3-5-13(28-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyNOACGFZBPSWQOA-UHFFFAOYSA-N
XLogP4.59
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
2-(7-Methoxy-3-methyl-quinolin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 648080
2-(3-Ethyl-7-methoxy-quinolin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 650104
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 653724
2-((4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 993322
2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 3144651
N-(2-Methoxy-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 3148388
2-{[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio}-N-(5-methylisoxazol-3-yl)acetamide
CID 3236521
4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide
CID 3239269
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(5-methylisoxazol-3-yl)butanamide
CID 5080792
2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 36321840

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 652820) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is NOACGFZBPSWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-11-9-16(26-29-11)25-17(27)7-8-30-18-23-14(10-15(24-18)19(20,21)22)12-3-5-13(28-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 438.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 652820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).