3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide

C26H32ClF3N2O2 — CID 11214137

IUPAC3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H32ClF3N2O2/c1-24(2,3)16-25(4,5)31-23(33)32-14-19(15-32)34-22(17-10-12-18(27)13-11-17)20-8-6-7-9-21(20)26(28,29)30/h6-13,19,22H,14-16H2,1-5H3,(H,31,33)
InChIKeyUOUVSTIOFTVFBW-UHFFFAOYSA-N
MW497.00 g/mol
LogP7.07
Rot. Bonds6

About 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide

3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide (PubChem CID 11214137) has the molecular formula C26H32ClF3N2O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide
PubChem CID11214137
Molecular FormulaC26H32ClF3N2O2
Molecular Weight497.00 g/mol
Exact Mass496.21
IUPAC Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H32ClF3N2O2/c1-24(2,3)16-25(4,5)31-23(33)32-14-19(15-32)34-22(17-10-12-18(27)13-11-17)20-8-6-7-9-21(20)26(28,29)30/h6-13,19,22H,14-16H2,1-5H3,(H,31,33)
InChIKeyUOUVSTIOFTVFBW-UHFFFAOYSA-N
XLogP7.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4Rnu8C6xxw
CID 68902536
3-(4,4'-dichlorobenzhydryloxy)-N-(tert-butyl)azetidine-1-carboxamide
CID 68904215
3-[2-(trifluoromethyl)-4-fluoro-4'-chlorobenzhydryloxy]-N-(cyclohexyl)azetidine-1-carboxamide
CID 11202553
3-[2-(trifluoromethyl)-4'-chlorobenzhydryloxy]-N-methyl-N-benzyl-azetidine-1-carboxamide
CID 11202628
3-[2-(trifluoromethyl)-4-fluoro-4'-chlorobenzhydryloxy]-N-(tert-butyl)azetidine-1-carboxamide
CID 11259675
3-[2-(trifluoromethyl)-4'-chlorobenzhydryloxy]-N-(allyl)azetidine-1-carboxamide
CID 11281714
3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide
CID 11282226
3-[2-(trifluoromethyl)benzhydryloxy]-N-(tert-butyl)azetidine-1-carboxamide
CID 11292673
3-[2-(trifluoromethyl)-4'-fluorobenzhydryloxy]-N-(sec-butyl)azetidine 1-carboxamide
CID 11293171
3-[2-(trifluoromethyl)-4-fluoro-4'-chlorobenzhydryloxy]-N-(benzyl)azetidine-1-carboxamide
CID 11294830
3-[2-(trifluoromethyl)benzhydryloxy]-N-(sec-butyl)azetidine-1-carboxamide
CID 11304310
3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-ethylazetidine-1-carboxamide
CID 11304500

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide (CID 11214137) is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide is CC(C)(C)CC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide?
The InChIKey is UOUVSTIOFTVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N2O2/c1-24(2,3)16-25(4,5)31-23(33)32-14-19(15-32)34-22(17-10-12-18(27)13-11-17)20-8-6-7-9-21(20)26(28,29)30/h6-13,19,22H,14-16H2,1-5H3,(H,31,33).
What are the key properties of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide?
3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 11214137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).