2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C42H48F6N6O8S2 — CID 160984570

IUPAC2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)[C@H]2C)cc1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/2C21H24F3N3O4S/c2*1-13-4-6-18(10-16(13)11-20(28)29)32(30,31)27-9-8-26(14(2)15(27)3)19-7-5-17(12-25-19)21(22,23)24/h2*4-7,10,12,14-15H,8-9,11H2,1-3H3,(H,28,29)/t2*14-,15+/m10/s1
InChIKeySZYLUSPAJCKBPU-PNSAJKJISA-N
MW943.00 g/mol
LogP6.65
Rot. Bonds10

About 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 160984570) has the molecular formula C42H48F6N6O8S2 and a molecular weight of 943.00 g/mol. Its IUPAC name is 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID160984570
Molecular FormulaC42H48F6N6O8S2
Molecular Weight943.00 g/mol
Exact Mass942.29
IUPAC Name2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)[C@H]2C)cc1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/2C21H24F3N3O4S/c2*1-13-4-6-18(10-16(13)11-20(28)29)32(30,31)27-9-8-26(14(2)15(27)3)19-7-5-17(12-25-19)21(22,23)24/h2*4-7,10,12,14-15H,8-9,11H2,1-3H3,(H,28,29)/t2*14-,15+/m10/s1
InChIKeySZYLUSPAJCKBPU-PNSAJKJISA-N
XLogP6.65
TPSA181.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.00
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 160984570) is 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@@H](C)[C@H]2C)cc1CC(=O)O.Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)[C@@H]2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is SZYLUSPAJCKBPU-PNSAJKJISA-N. The full InChI is InChI=1S/2C21H24F3N3O4S/c2*1-13-4-6-18(10-16(13)11-20(28)29)32(30,31)27-9-8-26(14(2)15(27)3)19-7-5-17(12-25-19)21(22,23)24/h2*4-7,10,12,14-15H,8-9,11H2,1-3H3,(H,28,29)/t2*14-,15+/m10/s1.
What are the key properties of 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 943.00 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S,3R)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid;2-[5-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 160984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).