6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde

C23H27F3N2O4 — CID 174685519

IUPAC6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
SMILESCOc1cc(CN)cc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O4/c1-30-20-10-16(12-27)11-21(31-2)22(20)19-5-3-4-17(14-29)28(19)13-15-6-8-18(9-7-15)32-23(24,25)26/h6-11,14,17,19H,3-5,12-13,27H2,1-2H3
InChIKeyUZZCVSCSVINLMP-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.36
Rot. Bonds8

About 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde

6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde (PubChem CID 174685519) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
PubChem CID174685519
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
SMILESCOc1cc(CN)cc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O4/c1-30-20-10-16(12-27)11-21(31-2)22(20)19-5-3-4-17(14-29)28(19)13-15-6-8-18(9-7-15)32-23(24,25)26/h6-11,14,17,19H,3-5,12-13,27H2,1-2H3
InChIKeyUZZCVSCSVINLMP-UHFFFAOYSA-N
XLogP4.36
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
CID 174685561
1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
CID 69085032
1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697688
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
CID 174685486
6-(2,6-dimethoxyphenyl)-1-[(4-fluoro-3-pyridin-2-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174697802
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
CID 174685587
7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
CID 174685489
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
(6R)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidine-2-carbaldehyde
CID 174697806
6-(2-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69082267
6-(2,6-dimethoxyphenyl)-1-[(1-methylindol-2-yl)methyl]piperidine-2-carbaldehyde
CID 174685483

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde?
The IUPAC name of 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde (CID 174685519) is 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde is COc1cc(CN)cc(OC)c1C1CCCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde?
The InChIKey is UZZCVSCSVINLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-30-20-10-16(12-27)11-21(31-2)22(20)19-5-3-4-17(14-29)28(19)13-15-6-8-18(9-7-15)32-23(24,25)26/h6-11,14,17,19H,3-5,12-13,27H2,1-2H3.
What are the key properties of 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde?
6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde has a molecular weight of 452.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174685519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).