2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid

C20H22F3N3O4S — CID 11496259

IUPAC2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C20H22F3N3O4S/c1-13-3-5-17(9-15(13)10-19(27)28)31(29,30)25-7-8-26(14(2)12-25)18-6-4-16(11-24-18)20(21,22)23/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyATFGGMADQIURPT-AWEZNQCLSA-N
MW457.47 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid

2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11496259) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11496259
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C20H22F3N3O4S/c1-13-3-5-17(9-15(13)10-19(27)28)31(29,30)25-7-8-26(14(2)12-25)18-6-4-16(11-24-18)20(21,22)23/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyATFGGMADQIURPT-AWEZNQCLSA-N
XLogP2.94
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11496259) is 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)C2)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is ATFGGMADQIURPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-13-3-5-17(9-15(13)10-19(27)28)31(29,30)25-7-8-26(14(2)12-25)18-6-4-16(11-24-18)20(21,22)23/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 457.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11496259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).