3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde

C26H32F4N2O2 — CID 87793867

IUPAC3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde
SMILESCc1cc(F)ccc1C1CNCCC1OCc1ccc(C(F)(F)F)cc1.O=CCN1CCCC1
InChIInChI=1S/C20H21F4NO.C6H11NO/c1-13-10-16(21)6-7-17(13)18-11-25-9-8-19(18)26-12-14-2-4-15(5-3-14)20(22,23)24;8-6-5-7-3-1-2-4-7/h2-7,10,18-19,25H,8-9,11-12H2,1H3;6H,1-5H2
InChIKeyYPKPMVPPQRLVOC-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.10
Rot. Bonds6

About 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde

3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde (PubChem CID 87793867) has the molecular formula C26H32F4N2O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde
PubChem CID87793867
Molecular FormulaC26H32F4N2O2
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde
SMILESCc1cc(F)ccc1C1CNCCC1OCc1ccc(C(F)(F)F)cc1.O=CCN1CCCC1
InChIInChI=1S/C20H21F4NO.C6H11NO/c1-13-10-16(21)6-7-17(13)18-11-25-9-8-19(18)26-12-14-2-4-15(5-3-14)20(22,23)24;8-6-5-7-3-1-2-4-7/h2-7,10,18-19,25H,8-9,11-12H2,1H3;6H,1-5H2
InChIKeyYPKPMVPPQRLVOC-UHFFFAOYSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
4-[(3,5-dichlorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 69336383
3-(4-fluoro-2-methylphenyl)-4-[(2-fluorophenyl)methoxy]piperidine
CID 11638283
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87724177
4-(4-fluoro-2-methylphenyl)-3-methylpiperidine
CID 66277962
1-[4-[(2,6-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 69335519
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine
CID 11604554
1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde (CID 87793867) is 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde is Cc1cc(F)ccc1C1CNCCC1OCc1ccc(C(F)(F)F)cc1.O=CCN1CCCC1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde?
The InChIKey is YPKPMVPPQRLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO.C6H11NO/c1-13-10-16(21)6-7-17(13)18-11-25-9-8-19(18)26-12-14-2-4-15(5-3-14)20(22,23)24;8-6-5-7-3-1-2-4-7/h2-7,10,18-19,25H,8-9,11-12H2,1H3;6H,1-5H2.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde?
3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde has a molecular weight of 480.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde is sourced from PubChem (CID 87793867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).