1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine

C24H26F6N2O — CID 23147834

IUPAC1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine
SMILESCC(OCC1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N2O/c1-16(19-10-20(23(25,26)27)12-21(11-19)24(28,29)30)33-15-22(32-8-6-31-7-9-32)13-17-4-2-3-5-18(17)14-22/h2-5,10-12,16,31H,6-9,13-15H2,1H3
InChIKeyOEAKKQYNJLUEAI-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine

1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine (PubChem CID 23147834) has the molecular formula C24H26F6N2O and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine
PubChem CID23147834
Molecular FormulaC24H26F6N2O
Molecular Weight472.47 g/mol
Exact Mass472.19
IUPAC Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine
SMILESCC(OCC1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N2O/c1-16(19-10-20(23(25,26)27)12-21(11-19)24(28,29)30)33-15-22(32-8-6-31-7-9-32)13-17-4-2-3-5-18(17)14-22/h2-5,10-12,16,31H,6-9,13-15H2,1H3
InChIKeyOEAKKQYNJLUEAI-UHFFFAOYSA-N
XLogP5.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516
1-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazine
CID 22353151
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 44338646
1-[1-[3,4-Bis(ethenyl)phenyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 44358248
1-[1-[2,3-Bis(ethenyl)phenyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 44358249
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(3-methylphenyl)ethyl]piperazine
CID 44358280
1-[2-[[2,4-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine
CID 44358597
(2S)-5-methylidene-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine
CID 129286826
(8R)-8-[3-(trifluoromethyl)phenyl]-9-oxa-6-azaspiro[4.5]decane
CID 124435096
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine
CID 10288287
(3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile
CID 11511143

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine?
The IUPAC name of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine (CID 23147834) is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine.
What is the SMILES notation for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine?
The canonical SMILES for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine is CC(OCC1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine?
The InChIKey is OEAKKQYNJLUEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O/c1-16(19-10-20(23(25,26)27)12-21(11-19)24(28,29)30)33-15-22(32-8-6-31-7-9-32)13-17-4-2-3-5-18(17)14-22/h2-5,10-12,16,31H,6-9,13-15H2,1H3.
What are the key properties of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine?
1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine has a molecular weight of 472.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine is sourced from PubChem (CID 23147834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).