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

C23H24F4N2O4S — CID 24809633

IUPAC6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C23H24F4N2O4S/c1-13-11-28(16-5-8-20(21(24)9-16)23(25,26)27)12-14(2)29(13)34(32,33)17-6-3-15-4-7-18(22(30)31)19(15)10-17/h3,5-6,8-10,13-14,18H,4,7,11-12H2,1-2H3,(H,30,31)/t13-,14+,18?
InChIKeyJXNUPSPWRSSFJE-UUVAVEHKSA-N
MW500.51 g/mol
LogP4.25
Rot. Bonds4

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

6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 24809633) has the molecular formula C23H24F4N2O4S and a molecular weight of 500.51 g/mol. Its IUPAC name is 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID24809633
Molecular FormulaC23H24F4N2O4S
Molecular Weight500.51 g/mol
Exact Mass500.14
IUPAC Name6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C23H24F4N2O4S/c1-13-11-28(16-5-8-20(21(24)9-16)23(25,26)27)12-14(2)29(13)34(32,33)17-6-3-15-4-7-18(22(30)31)19(15)10-17/h3,5-6,8-10,13-14,18H,4,7,11-12H2,1-2H3,(H,30,31)/t13-,14+,18?
InChIKeyJXNUPSPWRSSFJE-UUVAVEHKSA-N
XLogP4.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 24809633) is 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is C[C@@H]1CN(c2ccc(C(F)(F)F)c(F)c2)C[C@H](C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2.
What is the InChIKey of 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is JXNUPSPWRSSFJE-UUVAVEHKSA-N. The full InChI is InChI=1S/C23H24F4N2O4S/c1-13-11-28(16-5-8-20(21(24)9-16)23(25,26)27)12-14(2)29(13)34(32,33)17-6-3-15-4-7-18(22(30)31)19(15)10-17/h3,5-6,8-10,13-14,18H,4,7,11-12H2,1-2H3,(H,30,31)/t13-,14+,18?.
What are the key properties of 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 500.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 24809633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).