1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide

C23H27F3N2O2 — CID 176929926

IUPAC1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2c(C)cc(CCc3cccc(OC(F)(F)F)c3)cc2C)C1
InChIInChI=1S/C23H27F3N2O2/c1-15-9-18(8-7-17-5-4-6-20(11-17)30-23(24,25)26)10-16(2)21(15)14-28-12-19(13-28)22(29)27-3/h4-6,9-11,19H,7-8,12-14H2,1-3H3,(H,27,29)
InChIKeyWUQDKPJXSHYDAW-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.17
Rot. Bonds7

About 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176929926) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176929926
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2c(C)cc(CCc3cccc(OC(F)(F)F)c3)cc2C)C1
InChIInChI=1S/C23H27F3N2O2/c1-15-9-18(8-7-17-5-4-6-20(11-17)30-23(24,25)26)10-16(2)21(15)14-28-12-19(13-28)22(29)27-3/h4-6,9-11,19H,7-8,12-14H2,1-3H3,(H,27,29)
InChIKeyWUQDKPJXSHYDAW-UHFFFAOYSA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929848
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[[2,6-dimethyl-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930706
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
CID 151276390
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176929926) is 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2c(C)cc(CCc3cccc(OC(F)(F)F)c3)cc2C)C1.
What is the InChIKey of 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is WUQDKPJXSHYDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15-9-18(8-7-17-5-4-6-20(11-17)30-23(24,25)26)10-16(2)21(15)14-28-12-19(13-28)22(29)27-3/h4-6,9-11,19H,7-8,12-14H2,1-3H3,(H,27,29).
What are the key properties of 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethyl-4-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176929926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).