1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid

C21H21F3N2O5S — CID 69071153

IUPAC1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCNCC2)CCc2c(-c3ccc(OC(F)(F)F)cc3)cccc21
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)31-15-6-4-14(5-7-15)16-2-1-3-18-17(16)8-9-20(18,19(27)28)32(29,30)26-12-10-25-11-13-26/h1-7,25H,8-13H2,(H,27,28)
InChIKeyFDKDDBPBOQUWIC-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.71
Rot. Bonds5

About 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid

1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69071153) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
PubChem CID69071153
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCNCC2)CCc2c(-c3ccc(OC(F)(F)F)cc3)cccc21
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)31-15-6-4-14(5-7-15)16-2-1-3-18-17(16)8-9-20(18,19(27)28)32(29,30)26-12-10-25-11-13-26/h1-7,25H,8-13H2,(H,27,28)
InChIKeyFDKDDBPBOQUWIC-UHFFFAOYSA-N
XLogP2.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69071036
1-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazine
CID 90732660
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 53224302
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162312650
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
1-piperazin-1-ylsulfonylcyclopropane-1-carboxylic acid
CID 115040119
1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 152515013

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid (CID 69071153) is 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCNCC2)CCc2c(-c3ccc(OC(F)(F)F)cc3)cccc21.
What is the InChIKey of 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is FDKDDBPBOQUWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c22-21(23,24)31-15-6-4-14(5-7-15)16-2-1-3-18-17(16)8-9-20(18,19(27)28)32(29,30)26-12-10-25-11-13-26/h1-7,25H,8-13H2,(H,27,28).
What are the key properties of 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid?
1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 470.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69071153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).