2-[2-Methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]sulfonyl]phenyl]acetic acid

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Basic information

CAS: 866787-15-7
Standard SMILES: Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1CC(=O)O
InChIKey: CENVLSSEDMWQAG-UHFFFAOYSA-N
Molecular formula: C19H20F3N3O4S
Average molar mass: 443.4 g/mol
Monoisotopic mass: 443.11266179

Names & identifiers

Preferred name: 2-[2-Methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]sulfonyl]phenyl]acetic acid
IUPAC: 2-[2-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid

Names & synonyms

866787-15-72-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]sulfonyl]phenyl]acetic acidSCHEMBL5487074DTXSID20647411CENVLSSEDMWQAG-UHFFFAOYSA-N(2-Methyl-5-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)acetic acid

Database identifiers

CAS: 866787-15-7
PubChem CID: 24809597
DTXSID: DTXSID20647411

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 99.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 705

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Compound notes

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