3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine

C24H23F3N2O — CID 135246912

IUPAC3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine
SMILESFC(F)(F)c1ccc(Cc2ncccc2C2=C(OCC3CCC3)C=CC=CC2)cn1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)23-12-11-18(15-29-23)14-21-19(9-5-13-28-21)20-8-2-1-3-10-22(20)30-16-17-6-4-7-17/h1-3,5,9-13,15,17H,4,6-8,14,16H2
InChIKeyZBUAAYDPFBWEFE-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.13
Rot. Bonds6

About 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine

3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine (PubChem CID 135246912) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine.

Molecular Properties

Compound Name3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine
PubChem CID135246912
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine
SMILESFC(F)(F)c1ccc(Cc2ncccc2C2=C(OCC3CCC3)C=CC=CC2)cn1
InChIInChI=1S/C24H23F3N2O/c25-24(26,27)23-12-11-18(15-29-23)14-21-19(9-5-13-28-21)20-8-2-1-3-10-22(20)30-16-17-6-4-7-17/h1-3,5,9-13,15,17H,4,6-8,14,16H2
InChIKeyZBUAAYDPFBWEFE-UHFFFAOYSA-N
XLogP6.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine with MolForge

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Related Compounds

2-(2-cyclobutyloxy-1,1-difluoroethyl)-5-[[3-(2-ethylphenyl)-2-pyridinyl]methyl]pyridine
CID 135246880
3-(cyclobutylmethoxy)-2-(2,2-dimethylpropyl)pyridine
CID 166041310
2-(1,1-difluoroethyl)-5-[[3-(2-imidazol-1-yl-3-pyridinyl)-2-pyridinyl]methyl]pyridine
CID 135246921
6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175649871
1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 175659850
2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175650601
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid
CID 152526211
(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-amine
CID 125439521
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]carbamic acid
CID 146194698
5-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)pyridine
CID 118010413

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine?
The IUPAC name of 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine (CID 135246912) is 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine.
What is the SMILES notation for 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine?
The canonical SMILES for 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine is FC(F)(F)c1ccc(Cc2ncccc2C2=C(OCC3CCC3)C=CC=CC2)cn1.
What is the InChIKey of 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine?
The InChIKey is ZBUAAYDPFBWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O/c25-24(26,27)23-12-11-18(15-29-23)14-21-19(9-5-13-28-21)20-8-2-1-3-10-22(20)30-16-17-6-4-7-17/h1-3,5,9-13,15,17H,4,6-8,14,16H2.
What are the key properties of 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine?
3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine has a molecular weight of 412.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclobutylmethoxy)cyclohepta-1,3,5-trien-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine is sourced from PubChem (CID 135246912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).