1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide

C27H33F3N2O — CID 176930730

IUPAC1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(CCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C27H33F3N2O/c1-31-26(33)23-17-32(18-23)16-21-11-8-19(9-12-21)7-10-20-13-14-24(22-5-3-2-4-6-22)25(15-20)27(28,29)30/h8-9,11-15,22-23H,2-7,10,16-18H2,1H3,(H,31,33)
InChIKeyXYPOQPMTUXPLQD-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.72
Rot. Bonds7

About 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176930730) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176930730
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccc(CCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C27H33F3N2O/c1-31-26(33)23-17-32(18-23)16-21-11-8-19(9-12-21)7-10-20-13-14-24(22-5-3-2-4-6-22)25(15-20)27(28,29)30/h8-9,11-15,22-23H,2-7,10,16-18H2,1H3,(H,31,33)
InChIKeyXYPOQPMTUXPLQD-UHFFFAOYSA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide with MolForge

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Related Compounds

1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929966
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 22057731
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-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
1-[[4-[(4-chloro-3-cyclopentylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930466
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-cyclohexyl-4-ethyl-2-(trifluoromethyl)benzene
CID 126723002
N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
CID 176930568
1-[[4-[[5-cyclohexyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176929935
1-[[4-[(3-cyano-4-cyclobutylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929923
[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethanol
CID 140961429

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176930730) is 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2ccc(CCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is XYPOQPMTUXPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-31-26(33)23-17-32(18-23)16-21-11-8-19(9-12-21)7-10-20-13-14-24(22-5-3-2-4-6-22)25(15-20)27(28,29)30/h8-9,11-15,22-23H,2-7,10,16-18H2,1H3,(H,31,33).
What are the key properties of 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide?
1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176930730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).