1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

C22H23F3N2O5S — CID 69071036

IUPAC1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESC[C@H]1CN(S(=O)(=O)C2(C(=O)O)CCc3ccccc32)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O5S/c1-15-14-26(12-13-27(15)17-6-8-18(9-7-17)32-22(23,24)25)33(30,31)21(20(28)29)11-10-16-4-2-3-5-19(16)21/h2-9,15H,10-14H2,1H3,(H,28,29)/t15-,21?/m0/s1
InChIKeyQQCAZKFOUGEOET-ZDGMYTEDSA-N
MW484.50 g/mol
LogP3.35
Rot. Bonds5

About 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69071036) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
PubChem CID69071036
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESC[C@H]1CN(S(=O)(=O)C2(C(=O)O)CCc3ccccc32)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O5S/c1-15-14-26(12-13-27(15)17-6-8-18(9-7-17)32-22(23,24)25)33(30,31)21(20(28)29)11-10-16-4-2-3-5-19(16)21/h2-9,15H,10-14H2,1H3,(H,28,29)/t15-,21?/m0/s1
InChIKeyQQCAZKFOUGEOET-ZDGMYTEDSA-N
XLogP3.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69069888
1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
CID 69071153
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
1-[(2R,6S)-4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69072105
1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69075207
N,N,3-trimethyl-4-phenylpiperazine-1-sulfonamide
CID 110707722
(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 69070509
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
CID 163620482
CID 163620482
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69072583

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (CID 69071036) is 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is C[C@H]1CN(S(=O)(=O)C2(C(=O)O)CCc3ccccc32)CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is QQCAZKFOUGEOET-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-15-14-26(12-13-27(15)17-6-8-18(9-7-17)32-22(23,24)25)33(30,31)21(20(28)29)11-10-16-4-2-3-5-19(16)21/h2-9,15H,10-14H2,1H3,(H,28,29)/t15-,21?/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 484.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).