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

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Related Compounds

CID 4054690
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CID 4655086
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CID 1259370
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CID 653466
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CID 654688
CID 654688
CID 1252042
CID 1252042
CID 2196577
CID 2196577
CID 3238021
CID 3238021
CID 3238559
CID 3238559
CID 751044
CID 751044
CID 3070920
CID 3070920
CID 3294297
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).