4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid

C16H15F3N2O5S — CID 1259115

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1
InChIInChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
InChIKeyCRTONYYTUQIFLW-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.81
Rot. Bonds7

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid (PubChem CID 1259115) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid
PubChem CID1259115
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1
InChIInChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
InChIKeyCRTONYYTUQIFLW-UHFFFAOYSA-N
XLogP2.81
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
4-(3-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoyl)morpholine
CID 2196577
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3238021
4-(2-Methoxyphenyl)-2-{[4-(2-methylpiperidin-1-yl)-4-oxobutyl]sulfonyl}-6-(trifluoromethyl)pyrimidine
CID 3238559
4-(3-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 751044
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
N-(4-fluorobenzyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3294297

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid (CID 1259115) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid?
The InChIKey is CRTONYYTUQIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23).
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid has a molecular weight of 404.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid is sourced from PubChem (CID 1259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).