1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide

C27H33F3N2O2 — CID 176929966

IUPAC1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)c(C)c2)C1
InChIInChI=1S/C27H33F3N2O2/c1-18-12-19(14-32-15-22(16-32)26(33)31-2)8-9-21(18)17-34-23-10-11-24(20-6-4-3-5-7-20)25(13-23)27(28,29)30/h8-13,20,22H,3-7,14-17H2,1-2H3,(H,31,33)
InChIKeyHTVVPCCEGPWTSX-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.82
Rot. Bonds7

About 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176929966) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176929966
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)c(C)c2)C1
InChIInChI=1S/C27H33F3N2O2/c1-18-12-19(14-32-15-22(16-32)26(33)31-2)8-9-21(18)17-34-23-10-11-24(20-6-4-3-5-7-20)25(13-23)27(28,29)30/h8-13,20,22H,3-7,14-17H2,1-2H3,(H,31,33)
InChIKeyHTVVPCCEGPWTSX-UHFFFAOYSA-N
XLogP5.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide with MolForge

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Related Compounds

1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930730
1-[[4-[[4-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929943
1-[[4-[[5-cyclobutyl-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930338
1-[[4-[(4-chloro-3-cyclopentylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930466
1-[[4-[[5-cyclopentyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]-2-methylphenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176931048
1-[[4-[(3-cyano-4-cyclobutylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929923
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[4-[[5-cyclohexyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176929935
1-cyclopentyl-4-[(3-methoxy-4-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 146669877
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
N-methyl-1-[[4-[[5-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930457

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176929966) is 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2ccc(COc3ccc(C4CCCCC4)c(C(F)(F)F)c3)c(C)c2)C1.
What is the InChIKey of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is HTVVPCCEGPWTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-18-12-19(14-32-15-22(16-32)26(33)31-2)8-9-21(18)17-34-23-10-11-24(20-6-4-3-5-7-20)25(13-23)27(28,29)30/h8-13,20,22H,3-7,14-17H2,1-2H3,(H,31,33).
What are the key properties of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide?
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176929966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).