1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde

C23H27F2NO4 — CID 174697864

IUPAC1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C23H27F2NO4/c1-15-11-18(23-20(28-2)5-4-6-21(23)29-3)26(19(15)13-27)12-16-7-9-17(10-8-16)30-14-22(24)25/h4-10,13,15,18-19,22H,11-12,14H2,1-3H3
InChIKeyOMYGAPBHUPNOOF-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.50
Rot. Bonds9

About 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde

1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 174697864) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
PubChem CID174697864
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C23H27F2NO4/c1-15-11-18(23-20(28-2)5-4-6-21(23)29-3)26(19(15)13-27)12-16-7-9-17(10-8-16)30-14-22(24)25/h4-10,13,15,18-19,22H,11-12,14H2,1-3H3
InChIKeyOMYGAPBHUPNOOF-UHFFFAOYSA-N
XLogP4.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 86695663
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
CID 174685467
5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde
CID 174685523
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
CID 174685561
1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697688
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082545
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
5-(2,6-dimethoxyphenyl)-1-[[4-methoxy-3-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
CID 69081747
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 69080200
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde (CID 174697864) is 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde is COc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccc(OCC(F)F)cc1.
What is the InChIKey of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is OMYGAPBHUPNOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-15-11-18(23-20(28-2)5-4-6-21(23)29-3)26(19(15)13-27)12-16-7-9-17(10-8-16)30-14-22(24)25/h4-10,13,15,18-19,22H,11-12,14H2,1-3H3.
What are the key properties of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde?
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 419.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174697864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).