2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid

C20H20F3NO2 — CID 162610127

IUPAC2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
SMILESCC1C=C(C(F)(F)F)C(N2Cc3cc(C(=O)O)ccc3C3(CC3)C2)=CC1
InChIInChI=1S/C20H20F3NO2/c1-12-2-5-17(16(8-12)20(21,22)23)24-10-14-9-13(18(25)26)3-4-15(14)19(11-24)6-7-19/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,25,26)
InChIKeyYNGHZBYHEMUDLZ-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.64
Rot. Bonds2

About 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid

2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid (PubChem CID 162610127) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
PubChem CID162610127
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
SMILESCC1C=C(C(F)(F)F)C(N2Cc3cc(C(=O)O)ccc3C3(CC3)C2)=CC1
InChIInChI=1S/C20H20F3NO2/c1-12-2-5-17(16(8-12)20(21,22)23)24-10-14-9-13(18(25)26)3-4-15(14)19(11-24)6-7-19/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,25,26)
InChIKeyYNGHZBYHEMUDLZ-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid (CID 162610127) is 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid is CC1C=C(C(F)(F)F)C(N2Cc3cc(C(=O)O)ccc3C3(CC3)C2)=CC1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The InChIKey is YNGHZBYHEMUDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-12-2-5-17(16(8-12)20(21,22)23)24-10-14-9-13(18(25)26)3-4-15(14)19(11-24)6-7-19/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid has a molecular weight of 363.38 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid is sourced from PubChem (CID 162610127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).