5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol

C28H27F3N2O3 — CID 143187755

IUPAC5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol
SMILESOC1=C2C(CC(C3=CCC(Cc4ccccn4)C=C3)=C1)CN(Cc1ccc(OC(F)(F)F)cc1)C2O
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)36-24-10-6-19(7-11-24)16-33-17-22-14-21(15-25(34)26(22)27(33)35)20-8-4-18(5-9-20)13-23-3-1-2-12-32-23/h1-4,6-12,15,18,22,27,34-35H,5,13-14,16-17H2
InChIKeyZDSVPORBUHEKKI-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.62
Rot. Bonds6

About 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol

5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol (PubChem CID 143187755) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol.

Molecular Properties

Compound Name5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol
PubChem CID143187755
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol
SMILESOC1=C2C(CC(C3=CCC(Cc4ccccn4)C=C3)=C1)CN(Cc1ccc(OC(F)(F)F)cc1)C2O
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)36-24-10-6-19(7-11-24)16-33-17-22-14-21(15-25(34)26(22)27(33)35)20-8-4-18(5-9-20)13-23-3-1-2-12-32-23/h1-4,6-12,15,18,22,27,34-35H,5,13-14,16-17H2
InChIKeyZDSVPORBUHEKKI-UHFFFAOYSA-N
XLogP5.62
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol with MolForge

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Related Compounds

4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
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Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
alpha-(4-Methoxyphenyl)-2-pyridinemethanol
CID 99004
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
2-(4-Butoxyphenyl)pyridine
CID 11322128
3-(4-Methoxybenzylidene)anabaseine
CID 11601561
[1-[(4-Methoxyphenyl)methyl]indol-3-yl]methanol
CID 20109674
Pyridin-2-yl-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methanol
CID 56652017
1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57404021
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 71519630
(S)-[3,3-difluoro-1-[4-(trifluoromethoxy)phenyl]cyclobutyl]-pyridin-2-ylmethanol
CID 71555441
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743

Frequently Asked Questions

What is the IUPAC name of 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol?
The IUPAC name of 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol (CID 143187755) is 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol.
What is the SMILES notation for 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol?
The canonical SMILES for 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol is OC1=C2C(CC(C3=CCC(Cc4ccccn4)C=C3)=C1)CN(Cc1ccc(OC(F)(F)F)cc1)C2O.
What is the InChIKey of 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol?
The InChIKey is ZDSVPORBUHEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c29-28(30,31)36-24-10-6-19(7-11-24)16-33-17-22-14-21(15-25(34)26(22)27(33)35)20-8-4-18(5-9-20)13-23-3-1-2-12-32-23/h1-4,6-12,15,18,22,27,34-35H,5,13-14,16-17H2.
What are the key properties of 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol?
5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol has a molecular weight of 496.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4-tetrahydroisoindole-1,7-diol is sourced from PubChem (CID 143187755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).