2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C25H31F3N2O5S — CID 71198247

About 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 71198247) has the molecular formula C25H31F3N2O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
• PubChem CID: 71198247
• Molecular Formula: C25H31F3N2O5S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)N2[C@H](C)CN(CCCc3ccc(OC(F)(F)F)cc3)C[C@@H]2C)cc1CC(=O)O
• InChI: InChI=1S/C25H31F3N2O5S/c1-17-6-11-23(13-21(17)14-24(31)32)36(33,34)30-18(2)15-29(16-19(30)3)12-4-5-20-7-9-22(10-8-20)35-25(26,27)28/h6-11,13,18-19H,4-5,12,14-16H2,1-3H3,(H,31,32)/t18-,19+
• InChIKey: LBRNFOKGWKEEGT-KDURUIRLSA-N
• XLogP: 4.24
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?

The IUPAC name of 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 71198247) is 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

What is the SMILES notation for 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?

The canonical SMILES for 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2[C@H](C)CN(CCCc3ccc(OC(F)(F)F)cc3)C[C@@H]2C)cc1CC(=O)O.

What is the InChIKey of 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?

The InChIKey is LBRNFOKGWKEEGT-KDURUIRLSA-N. The full InChI is InChI=1S/C25H31F3N2O5S/c1-17-6-11-23(13-21(17)14-24(31)32)36(33,34)30-18(2)15-29(16-19(30)3)12-4-5-20-7-9-22(10-8-20)35-25(26,27)28/h6-11,13,18-19H,4-5,12,14-16H2,1-3H3,(H,31,32)/t18-,19+.

What are the key properties of 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?

2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 528.59 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 71198247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).