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

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

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Related Compounds

1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69064573
(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69065891
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-[(3R)-3-methylpiperidin-1-yl]sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 35317151
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
1-(furan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 771867
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 37113340
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759

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).