2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C25H28F3N3O5S — CID 122636195

IUPAC2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)N1CCC(Oc2ccc(N3N=C(C(F)(F)F)C(C)C3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H28F3N3O5S/c1-16-5-3-4-6-22(16)37(34,35)30-13-11-20(12-14-30)36-19-9-7-18(8-10-19)31-21(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20-21H,11-15H2,1-2H3,(H,32,33)
InChIKeyDWHNRLAQRQCVRC-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 122636195) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID122636195
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Name2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)N1CCC(Oc2ccc(N3N=C(C(F)(F)F)C(C)C3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H28F3N3O5S/c1-16-5-3-4-6-22(16)37(34,35)30-13-11-20(12-14-30)36-19-9-7-18(8-10-19)31-21(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20-21H,11-15H2,1-2H3,(H,32,33)
InChIKeyDWHNRLAQRQCVRC-UHFFFAOYSA-N
XLogP4.44
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4S,5S)-1-(4-((1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid
CID 77845055
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
2-[(3S,4S)-2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151177
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151205
2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151428
2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151527
2-[(3S,4S)-2-[4-[1-(2,5-difluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151529
2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151625
2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151652
2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 134153148
2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-fluoropiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 137633394
2-[(3S,4S)-2-[4-[(3R,4R)-3-fluoro-1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 137635907

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 122636195) is 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccccc1S(=O)(=O)N1CCC(Oc2ccc(N3N=C(C(F)(F)F)C(C)C3CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is DWHNRLAQRQCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-16-5-3-4-6-22(16)37(34,35)30-13-11-20(12-14-30)36-19-9-7-18(8-10-19)31-21(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20-21H,11-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 539.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 122636195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).