1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde

C21H24F2N2O4 — CID 174697688

IUPAC1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)F)cn1
InChIInChI=1S/C21H24F2N2O4/c1-27-18-7-4-8-19(28-2)20(18)17-6-3-5-15(13-26)25(17)12-14-9-10-16(11-24-14)29-21(22)23/h4,7-11,13,15,17,21H,3,5-6,12H2,1-2H3
InChIKeyGOBSOZAXSMHNKA-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.99
Rot. Bonds8

About 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde

1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde (PubChem CID 174697688) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
PubChem CID174697688
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)F)cn1
InChIInChI=1S/C21H24F2N2O4/c1-27-18-7-4-8-19(28-2)20(18)17-6-3-5-15(13-26)25(17)12-14-9-10-16(11-24-14)29-21(22)23/h4,7-11,13,15,17,21H,3,5-6,12H2,1-2H3
InChIKeyGOBSOZAXSMHNKA-UHFFFAOYSA-N
XLogP3.99
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidine-2-carbaldehyde
CID 174697806
7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
CID 174685602
7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
CID 174685489
6-(2,6-dimethoxyphenyl)-1-[(4-fluoro-3-pyridin-2-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174697802
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
6-(2,6-dimethoxyphenyl)-1-[(1-methylindol-2-yl)methyl]piperidine-2-carbaldehyde
CID 174685483
6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
CID 174685519
1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697712
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
CID 174685587
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
CID 174697864
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
CID 174685467
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
CID 174685561

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The IUPAC name of 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde (CID 174697688) is 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde is COc1cccc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)F)cn1.
What is the InChIKey of 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
The InChIKey is GOBSOZAXSMHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-27-18-7-4-8-19(28-2)20(18)17-6-3-5-15(13-26)25(17)12-14-9-10-16(11-24-14)29-21(22)23/h4,7-11,13,15,17,21H,3,5-6,12H2,1-2H3.
What are the key properties of 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde?
1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde has a molecular weight of 406.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 174697688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).