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

C22H23F3N2O4S — CID 69064567

IUPAC1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C1S(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)32(30,31)20-18-4-2-1-3-16(18)13-19(20)21(28)29/h1-8,19-20H,9-14H2,(H,28,29)
InChIKeyMYHDZJXBBSIBPC-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.15
Rot. Bonds5

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

1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69064567) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69064567
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C1S(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)32(30,31)20-18-4-2-1-3-16(18)13-19(20)21(28)29/h1-8,19-20H,9-14H2,(H,28,29)
InChIKeyMYHDZJXBBSIBPC-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69064567) is 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is O=C(O)C1Cc2ccccc2C1S(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is MYHDZJXBBSIBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c23-22(24,25)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)32(30,31)20-18-4-2-1-3-16(18)13-19(20)21(28)29/h1-8,19-20H,9-14H2,(H,28,29).
What are the key properties of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).