4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

C23H23F3N2O5S — CID 23654881

IUPAC4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2cccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2C1
InChIInChI=1S/C23H23F3N2O5S/c24-23(25,26)18-6-4-15(5-7-18)12-21(29)27-8-10-28(11-9-27)34(32,33)20-3-1-2-16-13-17(22(30)31)14-19(16)20/h1-7,17H,8-14H2,(H,30,31)
InChIKeyIXIKBZFLKKEOHO-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.58
Rot. Bonds5

About 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 23654881) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID23654881
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2cccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2C1
InChIInChI=1S/C23H23F3N2O5S/c24-23(25,26)18-6-4-15(5-7-18)12-21(29)27-8-10-28(11-9-27)34(32,33)20-3-1-2-16-13-17(22(30)31)14-19(16)20/h1-7,17H,8-14H2,(H,30,31)
InChIKeyIXIKBZFLKKEOHO-UHFFFAOYSA-N
XLogP2.58
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 23654881) is 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is O=C(O)C1Cc2cccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2C1.
What is the InChIKey of 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is IXIKBZFLKKEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c24-23(25,26)18-6-4-15(5-7-18)12-21(29)27-8-10-28(11-9-27)34(32,33)20-3-1-2-16-13-17(22(30)31)14-19(16)20/h1-7,17H,8-14H2,(H,30,31).
What are the key properties of 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 23654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).