2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde

C26H30F3NO3 — CID 87965798

IUPAC2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
SMILESCOc1ccccc1C1(C(C=O)N2CCCC(COc3ccc(C(F)(F)F)cc3)C2)CCC1
InChIInChI=1S/C26H30F3NO3/c1-32-23-8-3-2-7-22(23)25(13-5-14-25)24(17-31)30-15-4-6-19(16-30)18-33-21-11-9-20(10-12-21)26(27,28)29/h2-3,7-12,17,19,24H,4-6,13-16,18H2,1H3
InChIKeyPDNBEYRZLQWLNT-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.49
Rot. Bonds8

About 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde

2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde (PubChem CID 87965798) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
PubChem CID87965798
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
SMILESCOc1ccccc1C1(C(C=O)N2CCCC(COc3ccc(C(F)(F)F)cc3)C2)CCC1
InChIInChI=1S/C26H30F3NO3/c1-32-23-8-3-2-7-22(23)25(13-5-14-25)24(17-31)30-15-4-6-19(16-30)18-33-21-11-9-20(10-12-21)26(27,28)29/h2-3,7-12,17,19,24H,4-6,13-16,18H2,1H3
InChIKeyPDNBEYRZLQWLNT-UHFFFAOYSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 143089642
1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
CID 89021148
CID 158804757
CID 158804757
2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
CID 142125090
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87988857
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
N-cyclohexyl-2-[3-(phenoxymethyl)piperidin-1-yl]propanamide
CID 86972360
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
1-(4-propylphenyl)-4-[[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 143089607
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141207575

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde (CID 87965798) is 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde is COc1ccccc1C1(C(C=O)N2CCCC(COc3ccc(C(F)(F)F)cc3)C2)CCC1.
What is the InChIKey of 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The InChIKey is PDNBEYRZLQWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-32-23-8-3-2-7-22(23)25(13-5-14-25)24(17-31)30-15-4-6-19(16-30)18-33-21-11-9-20(10-12-21)26(27,28)29/h2-3,7-12,17,19,24H,4-6,13-16,18H2,1H3.
What are the key properties of 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde has a molecular weight of 461.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87965798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).