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

C25H27ClF3NO2 — CID 87988857

IUPAC2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
SMILESO=CC(c1ccc(Cl)cc1)(C1CCC1)N1CCCC(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H27ClF3NO2/c26-22-10-6-20(7-11-22)24(17-31,19-4-1-5-19)30-14-2-3-18(15-30)16-32-23-12-8-21(9-13-23)25(27,28)29/h6-13,17-19H,1-5,14-16H2
InChIKeySCIXVAYRBIGSNR-UHFFFAOYSA-N
MW465.94 g/mol
LogP6.34
Rot. Bonds7

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

2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde (PubChem CID 87988857) has the molecular formula C25H27ClF3NO2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
PubChem CID87988857
Molecular FormulaC25H27ClF3NO2
Molecular Weight465.94 g/mol
Exact Mass465.17
IUPAC Name2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
SMILESO=CC(c1ccc(Cl)cc1)(C1CCC1)N1CCCC(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H27ClF3NO2/c26-22-10-6-20(7-11-22)24(17-31,19-4-1-5-19)30-14-2-3-18(15-30)16-32-23-12-8-21(9-13-23)25(27,28)29/h6-13,17-19H,1-5,14-16H2
InChIKeySCIXVAYRBIGSNR-UHFFFAOYSA-N
XLogP6.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
4-[[1-(4-chlorophenyl)piperidin-3-yl]methoxy]benzoic acid
CID 11725139
2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
CID 142125090
2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87965798
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737442
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 143089642
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141207575
(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 161449770

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde (CID 87988857) is 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde is O=CC(c1ccc(Cl)cc1)(C1CCC1)N1CCCC(COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
The InChIKey is SCIXVAYRBIGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO2/c26-22-10-6-20(7-11-22)24(17-31,19-4-1-5-19)30-14-2-3-18(15-30)16-32-23-12-8-21(9-13-23)25(27,28)29/h6-13,17-19H,1-5,14-16H2.
What are the key properties of 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde?
2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde has a molecular weight of 465.94 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87988857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).