6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

C22H22F4N2O4S — CID 67046030

IUPAC6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C22H22F4N2O4S/c1-13-12-27(15-4-7-19(20(23)10-15)22(24,25)26)8-9-28(13)33(31,32)16-5-2-14-3-6-17(21(29)30)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,29,30)
InChIKeyUMDPTLMNPJPNLM-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.86
Rot. Bonds4

About 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 67046030) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID67046030
Molecular FormulaC22H22F4N2O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC Name6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C22H22F4N2O4S/c1-13-12-27(15-4-7-19(20(23)10-15)22(24,25)26)8-9-28(13)33(31,32)16-5-2-14-3-6-17(21(29)30)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,29,30)
InChIKeyUMDPTLMNPJPNLM-UHFFFAOYSA-N
XLogP3.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045750
6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045789
6-[(2R,3S)-2,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 163786473
3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 57418319
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629806
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 69070509
N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
CID 57461999
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
1-(benzenesulfonyl)-2-methyl-4-phenylpiperazine
CID 110707939
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
CID 57418361

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 67046030) is 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is CC1CN(c2ccc(C(F)(F)F)c(F)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2.
What is the InChIKey of 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is UMDPTLMNPJPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c1-13-12-27(15-4-7-19(20(23)10-15)22(24,25)26)8-9-28(13)33(31,32)16-5-2-14-3-6-17(21(29)30)18(14)11-16/h2,4-5,7,10-11,13,17H,3,6,8-9,12H2,1H3,(H,29,30).
What are the key properties of 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 67046030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).