2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid

C22H23F3N2O4S — CID 11634144

IUPAC2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2C1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)18-2-4-19(5-3-18)26-7-9-27(10-8-26)32(30,31)20-6-1-16-11-15(13-21(28)29)12-17(16)14-20/h1-6,14-15H,7-13H2,(H,28,29)
InChIKeyLSOIBANLHWHAIH-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.41
Rot. Bonds5

About 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid

2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid (PubChem CID 11634144) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid
PubChem CID11634144
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2C1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)18-2-4-19(5-3-18)26-7-9-27(10-8-26)32(30,31)20-6-1-16-11-15(13-21(28)29)12-17(16)14-20/h1-6,14-15H,7-13H2,(H,28,29)
InChIKeyLSOIBANLHWHAIH-UHFFFAOYSA-N
XLogP3.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid (CID 11634144) is 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid is O=C(O)CC1Cc2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2C1.
What is the InChIKey of 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid?
The InChIKey is LSOIBANLHWHAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c23-22(24,25)18-2-4-19(5-3-18)26-7-9-27(10-8-26)32(30,31)20-6-1-16-11-15(13-21(28)29)12-17(16)14-20/h1-6,14-15H,7-13H2,(H,28,29).
What are the key properties of 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid?
2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid has a molecular weight of 468.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]acetic acid is sourced from PubChem (CID 11634144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).