2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C21H24F3N3O4S — CID 11605238

IUPAC2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C21H24F3N3O4S/c1-13-4-6-18(8-16(13)9-20(28)29)32(30,31)27-12-14(2)26(11-15(27)3)19-7-5-17(10-25-19)21(22,23)24/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,28,29)/t14-,15+/m1/s1
InChIKeyAFMVNZVATLFPNH-CABCVRRESA-N
MW471.50 g/mol
LogP3.32
Rot. Bonds5

About 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11605238) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11605238
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C21H24F3N3O4S/c1-13-4-6-18(8-16(13)9-20(28)29)32(30,31)27-12-14(2)26(11-15(27)3)19-7-5-17(10-25-19)21(22,23)24/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,28,29)/t14-,15+/m1/s1
InChIKeyAFMVNZVATLFPNH-CABCVRRESA-N
XLogP3.32
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11605238) is 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is AFMVNZVATLFPNH-CABCVRRESA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-13-4-6-18(8-16(13)9-20(28)29)32(30,31)27-12-14(2)26(11-15(27)3)19-7-5-17(10-25-19)21(22,23)24/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,28,29)/t14-,15+/m1/s1.
What are the key properties of 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11605238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).