8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

C26H22F3NO — CID 144962458

IUPAC8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILESFC(F)(F)c1ccccc1C1CCc2c(COc3cc4c(cn3)C3CC3C4)cccc21
InChIInChI=1S/C26H22F3NO/c27-26(28,29)24-7-2-1-5-21(24)20-9-8-18-15(4-3-6-19(18)20)14-31-25-12-17-10-16-11-22(16)23(17)13-30-25/h1-7,12-13,16,20,22H,8-11,14H2
InChIKeyKKEOPFPCQGQEBM-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.42
Rot. Bonds4

About 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 144962458) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

Compound Name8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
PubChem CID144962458
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILESFC(F)(F)c1ccccc1C1CCc2c(COc3cc4c(cn3)C3CC3C4)cccc21
InChIInChI=1S/C26H22F3NO/c27-26(28,29)24-7-2-1-5-21(24)20-9-8-18-15(4-3-6-19(18)20)14-31-25-12-17-10-16-11-22(16)23(17)13-30-25/h1-7,12-13,16,20,22H,8-11,14H2
InChIKeyKKEOPFPCQGQEBM-UHFFFAOYSA-N
XLogP6.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene with MolForge

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Related Compounds

8-[[6-fluoro-1-pyrazol-1-yl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144962322
4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
CID 139354929
8-[[3-fluoro-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123416287
5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-6-fluoro-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 144962455
N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide
CID 144844545
4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
CID 144562973
3-[[6-fluoro-1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 144962371
8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 139354897
8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825588
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
CID 144962325
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
CID 144844597

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The IUPAC name of 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 144962458) is 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.
What is the SMILES notation for 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The canonical SMILES for 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is FC(F)(F)c1ccccc1C1CCc2c(COc3cc4c(cn3)C3CC3C4)cccc21.
What is the InChIKey of 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The InChIKey is KKEOPFPCQGQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO/c27-26(28,29)24-7-2-1-5-21(24)20-9-8-18-15(4-3-6-19(18)20)14-31-25-12-17-10-16-11-22(16)23(17)13-30-25/h1-7,12-13,16,20,22H,8-11,14H2.
What are the key properties of 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 421.46 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 144962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).