2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C25H30F4N2O4S — CID 70999355

IUPAC2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(CCCc3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C25H30F4N2O4S/c1-16-9-20(13-24(32)33)11-21(10-16)36(34,35)31-17(2)14-30(15-18(31)3)8-4-5-19-6-7-22(23(26)12-19)25(27,28)29/h6-7,9-12,17-18H,4-5,8,13-15H2,1-3H3,(H,32,33)
InChIKeyONBSWLKYKHGBKI-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.50
Rot. Bonds8

About 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 70999355) has the molecular formula C25H30F4N2O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID70999355
Molecular FormulaC25H30F4N2O4S
Molecular Weight530.58 g/mol
Exact Mass530.19
IUPAC Name2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(CCCc3ccc(C(F)(F)F)c(F)c3)CC2C)c1
InChIInChI=1S/C25H30F4N2O4S/c1-16-9-20(13-24(32)33)11-21(10-16)36(34,35)31-17(2)14-30(15-18(31)3)8-4-5-19-6-7-22(23(26)12-19)25(27,28)29/h6-7,9-12,17-18H,4-5,8,13-15H2,1-3H3,(H,32,33)
InChIKeyONBSWLKYKHGBKI-UHFFFAOYSA-N
XLogP4.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 70999355) is 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2C(C)CN(CCCc3ccc(C(F)(F)F)c(F)c3)CC2C)c1.
What is the InChIKey of 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is ONBSWLKYKHGBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O4S/c1-16-9-20(13-24(32)33)11-21(10-16)36(34,35)31-17(2)14-30(15-18(31)3)8-4-5-19-6-7-22(23(26)12-19)25(27,28)29/h6-7,9-12,17-18H,4-5,8,13-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 530.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 70999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).