2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C21H22F4N2O4S — CID 11496554

IUPAC2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C21H22F4N2O4S/c1-13-3-5-17(9-15(13)10-20(28)29)32(30,31)26-7-8-27(14(2)12-26)16-4-6-18(19(22)11-16)21(23,24)25/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyNSLBVSNWFRQDSR-AWEZNQCLSA-N
MW474.48 g/mol
LogP3.68
Rot. Bonds5

About 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11496554) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11496554
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C21H22F4N2O4S/c1-13-3-5-17(9-15(13)10-20(28)29)32(30,31)26-7-8-27(14(2)12-26)16-4-6-18(19(22)11-16)21(23,24)25/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyNSLBVSNWFRQDSR-AWEZNQCLSA-N
XLogP3.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11496554) is 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is NSLBVSNWFRQDSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c1-13-3-5-17(9-15(13)10-20(28)29)32(30,31)26-7-8-27(14(2)12-26)16-4-6-18(19(22)11-16)21(23,24)25/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11496554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).