4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

C24H27F3N2O4S2 — CID 69448379

IUPAC4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(Cc2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C24H27F3N2O4S2/c1-15-12-28(14-17-6-8-20(9-7-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-5-3-4-18-10-19(23(30)31)11-21(18)22/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31)
InChIKeyYHDRUXUCOHRWHF-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.38
Rot. Bonds6

About 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69448379) has the molecular formula C24H27F3N2O4S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69448379
Molecular FormulaC24H27F3N2O4S2
Molecular Weight528.62 g/mol
Exact Mass528.14
IUPAC Name4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(Cc2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C24H27F3N2O4S2/c1-15-12-28(14-17-6-8-20(9-7-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-5-3-4-18-10-19(23(30)31)11-21(18)22/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31)
InChIKeyYHDRUXUCOHRWHF-UHFFFAOYSA-N
XLogP4.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23654799
(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 24860571
4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69443196
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 135160388
2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 52785552
2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 68963143

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69448379) is 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is CC1CN(Cc2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2.
What is the InChIKey of 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is YHDRUXUCOHRWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4S2/c1-15-12-28(14-17-6-8-20(9-7-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-5-3-4-18-10-19(23(30)31)11-21(18)22/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31).
What are the key properties of 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 528.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69448379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).