4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

C24H26F4N2O5S — CID 23654799

IUPAC4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(OC(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C24H26F4N2O5S/c1-14-11-29(13-16-6-7-21(20(25)8-16)35-24(26,27)28)12-15(2)30(14)36(33,34)22-5-3-4-17-9-18(23(31)32)10-19(17)22/h3-8,14-15,18H,9-13H2,1-2H3,(H,31,32)/t14-,15+,18?
InChIKeyFGVHSWARCKWLNE-MVVMVCHASA-N
MW530.54 g/mol
LogP3.81
Rot. Bonds6

About 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 23654799) has the molecular formula C24H26F4N2O5S and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID23654799
Molecular FormulaC24H26F4N2O5S
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Name4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(OC(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C24H26F4N2O5S/c1-14-11-29(13-16-6-7-21(20(25)8-16)35-24(26,27)28)12-15(2)30(14)36(33,34)22-5-3-4-17-9-18(23(31)32)10-19(17)22/h3-8,14-15,18H,9-13H2,1-2H3,(H,31,32)/t14-,15+,18?
InChIKeyFGVHSWARCKWLNE-MVVMVCHASA-N
XLogP3.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid with MolForge

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Related Compounds

4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69448379
(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
2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69240272
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69240560
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068414
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 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) is 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is C[C@@H]1CN(Cc2ccc(OC(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2.
What is the InChIKey of 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is FGVHSWARCKWLNE-MVVMVCHASA-N. The full InChI is InChI=1S/C24H26F4N2O5S/c1-14-11-29(13-16-6-7-21(20(25)8-16)35-24(26,27)28)12-15(2)30(14)36(33,34)22-5-3-4-17-9-18(23(31)32)10-19(17)22/h3-8,14-15,18H,9-13H2,1-2H3,(H,31,32)/t14-,15+,18?.
What are the key properties of 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 530.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 23654799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).