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

C22H23F3N2O4S — CID 69064573

IUPAC1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2c(Cc3ccc(C(F)(F)F)cc3)cccc2C1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)16-6-4-14(5-7-16)12-15-2-1-3-17-18(15)13-19(21(28)29)20(17)32(30,31)27-10-8-26-9-11-27/h1-7,19-20,26H,8-13H2,(H,28,29)
InChIKeyQAQOQDLBJFRESP-UHFFFAOYSA-N
MW468.50 g/mol
LogP2.83
Rot. Bonds5

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

1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69064573) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69064573
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESO=C(O)C1Cc2c(Cc3ccc(C(F)(F)F)cc3)cccc2C1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)16-6-4-14(5-7-16)12-15-2-1-3-17-18(15)13-19(21(28)29)20(17)32(30,31)27-10-8-26-9-11-27/h1-7,19-20,26H,8-13H2,(H,28,29)
InChIKeyQAQOQDLBJFRESP-UHFFFAOYSA-N
XLogP2.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69064567
4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23654881
2,2,2-trifluoroacetate;1-[4-(trifluoromethyl)phenyl]piperazine
CID 46779053
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
1-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]piperazine
CID 117210172
2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid
CID 69073662
N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119447265
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
N-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79688212
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69064573) is 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid is O=C(O)C1Cc2c(Cc3ccc(C(F)(F)F)cc3)cccc2C1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is QAQOQDLBJFRESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c23-22(24,25)16-6-4-14(5-7-16)12-15-2-1-3-17-18(15)13-19(21(28)29)20(17)32(30,31)27-10-8-26-9-11-27/h1-7,19-20,26H,8-13H2,(H,28,29).
What are the key properties of 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69064573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).