1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide

C22H26F2N2O3 — CID 176929848

IUPAC1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2cc(C)c(OCc3cccc(OC(F)F)c3)c(C)c2)C1
InChIInChI=1S/C22H26F2N2O3/c1-14-7-17(10-26-11-18(12-26)21(27)25-3)8-15(2)20(14)28-13-16-5-4-6-19(9-16)29-22(23)24/h4-9,18,22H,10-13H2,1-3H3,(H,25,27)
InChIKeyDAWGAAYKECLCKJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.66
Rot. Bonds8

About 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176929848) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176929848
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2cc(C)c(OCc3cccc(OC(F)F)c3)c(C)c2)C1
InChIInChI=1S/C22H26F2N2O3/c1-14-7-17(10-26-11-18(12-26)21(27)25-3)8-15(2)20(14)28-13-16-5-4-6-19(9-16)29-22(23)24/h4-9,18,22H,10-13H2,1-3H3,(H,25,27)
InChIKeyDAWGAAYKECLCKJ-UHFFFAOYSA-N
XLogP3.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
1-[[4-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
1-[[4-[(3-chloro-5-propan-2-yloxyphenyl)methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930134
1-[[4-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930959
1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929926
1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036191
N-methyl-1-[[3-methyl-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176931156
N-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]azetidine-3-carboxamide
CID 167870587
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
N-methyl-1-[[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930885
1-[[4-[(2-cyano-4-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930777
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176929848) is 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2cc(C)c(OCc3cccc(OC(F)F)c3)c(C)c2)C1.
What is the InChIKey of 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is DAWGAAYKECLCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-14-7-17(10-26-11-18(12-26)21(27)25-3)8-15(2)20(14)28-13-16-5-4-6-19(9-16)29-22(23)24/h4-9,18,22H,10-13H2,1-3H3,(H,25,27).
What are the key properties of 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide?
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176929848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).