1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

C23H25F3N2O4S — CID 69069888

IUPAC1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C23H25F3N2O4S/c1-15-13-27(19-9-7-18(8-10-19)23(24,25)26)14-16(2)28(15)33(31,32)22(21(29)30)12-11-17-5-3-4-6-20(17)22/h3-10,15-16H,11-14H2,1-2H3,(H,29,30)/t15-,16+,22?
InChIKeyWQQLAKGIUITWSN-XVQYUUQNSA-N
MW482.52 g/mol
LogP3.86
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69069888) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
PubChem CID69069888
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C23H25F3N2O4S/c1-15-13-27(19-9-7-18(8-10-19)23(24,25)26)14-16(2)28(15)33(31,32)22(21(29)30)12-11-17-5-3-4-6-20(17)22/h3-10,15-16H,11-14H2,1-2H3,(H,29,30)/t15-,16+,22?
InChIKeyWQQLAKGIUITWSN-XVQYUUQNSA-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 ≤ 500482.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (CID 69069888) is 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)C1(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is WQQLAKGIUITWSN-XVQYUUQNSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-15-13-27(19-9-7-18(8-10-19)23(24,25)26)14-16(2)28(15)33(31,32)22(21(29)30)12-11-17-5-3-4-6-20(17)22/h3-10,15-16H,11-14H2,1-2H3,(H,29,30)/t15-,16+,22?.
What are the key properties of 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 482.52 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 1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69069888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).