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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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).