8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H24F3NO3 — CID 118526699

IUPAC8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)C1C2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54CC4)ncc3C21
InChIInChI=1S/C29H24F3NO3/c30-29(31,32)23-4-2-1-3-17(23)20-12-28(7-8-28)22-6-5-15(9-18(20)22)14-36-24-11-16-10-19-25(21(16)13-33-24)26(19)27(34)35/h1-6,9,11,13,19-20,25-26H,7-8,10,12,14H2,(H,34,35)
InChIKeyCHFQPPNLERWREI-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.22
Rot. Bonds5

About 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 118526699) has the molecular formula C29H24F3NO3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID118526699
Molecular FormulaC29H24F3NO3
Molecular Weight491.51 g/mol
Exact Mass491.17
IUPAC Name8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)C1C2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54CC4)ncc3C21
InChIInChI=1S/C29H24F3NO3/c30-29(31,32)23-4-2-1-3-17(23)20-12-28(7-8-28)22-6-5-15(9-18(20)22)14-36-24-11-16-10-19-25(21(16)13-33-24)26(19)27(34)35/h1-6,9,11,13,19-20,25-26H,7-8,10,12,14H2,(H,34,35)
InChIKeyCHFQPPNLERWREI-UHFFFAOYSA-N
XLogP6.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126689601
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
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-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 126705221
8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526266
[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122511284
methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
CID 118526342
ethyl (2S,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-(2-methylphenyl)-2,3-dihydroinden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 126705211
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705235

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 118526699) is 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is O=C(O)C1C2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54CC4)ncc3C21.
What is the InChIKey of 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is CHFQPPNLERWREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO3/c30-29(31,32)23-4-2-1-3-17(23)20-12-28(7-8-28)22-6-5-15(9-18(20)22)14-36-24-11-16-10-19-25(21(16)13-33-24)26(19)27(34)35/h1-6,9,11,13,19-20,25-26H,7-8,10,12,14H2,(H,34,35).
What are the key properties of 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 491.51 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 118526699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).