1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide

C21H20F3N3O3 — CID 176930875

IUPAC1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(OCc3cc(C#N)cc(OC(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H20F3N3O3/c1-26-20(28)17-11-27(12-17)10-14-2-4-18(5-3-14)29-13-16-6-15(9-25)7-19(8-16)30-21(22,23)24/h2-8,17H,10-13H2,1H3,(H,26,28)
InChIKeyVVEWJVAXQBIASR-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.21
Rot. Bonds7

About 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176930875) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176930875
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(OCc3cc(C#N)cc(OC(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H20F3N3O3/c1-26-20(28)17-11-27(12-17)10-14-2-4-18(5-3-14)29-13-16-6-15(9-25)7-19(8-16)30-21(22,23)24/h2-8,17H,10-13H2,1H3,(H,26,28)
InChIKeyVVEWJVAXQBIASR-UHFFFAOYSA-N
XLogP3.21
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide with MolForge

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Related Compounds

1-[[4-[(2-cyano-4-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930777
1-[[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930892
1-[[4-[(3-cyano-4-cyclobutylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929923
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
N-methyl-1-[[4-(1H-pyrazol-4-ylmethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176931109
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
1-[[4-[(4-cyano-5-propan-2-yloxy-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930270
1-[[4-[(4-chloro-3-cyclopentylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930466
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
1-[[4-[[4-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929943
1-[(4-butoxyphenyl)methyl]-N-methylazetidine-3-carboxamide;ethene
CID 176930441

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176930875) is 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2ccc(OCc3cc(C#N)cc(OC(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is VVEWJVAXQBIASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-26-20(28)17-11-27(12-17)10-14-2-4-18(5-3-14)29-13-16-6-15(9-25)7-19(8-16)30-21(22,23)24/h2-8,17H,10-13H2,1H3,(H,26,28).
What are the key properties of 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide?
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176930875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).