N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C23H27F3N2O2S — CID 11201815

IUPACN-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCSc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O2S/c1-22(2,3)27-21(29)28-13-16(14-28)30-20(15-9-11-17(31-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h5-12,16,20H,13-14H2,1-4H3,(H,27,29)
InChIKeyXMOQEKAEOOOHFV-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.73
Rot. Bonds5

About N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11201815) has the molecular formula C23H27F3N2O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11201815
Molecular FormulaC23H27F3N2O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCSc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O2S/c1-22(2,3)27-21(29)28-13-16(14-28)30-20(15-9-11-17(31-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h5-12,16,20H,13-14H2,1-4H3,(H,27,29)
InChIKeyXMOQEKAEOOOHFV-UHFFFAOYSA-N
XLogP5.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
N-butan-2-yl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11236328
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11167996
N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
CID 170655915
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 166785776
N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 167069069
3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-methoxyphenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide
CID 176925491
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 44567377
1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68902535

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11201815) is N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CSc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is XMOQEKAEOOOHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2S/c1-22(2,3)27-21(29)28-13-16(14-28)30-20(15-9-11-17(31-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h5-12,16,20H,13-14H2,1-4H3,(H,27,29).
What are the key properties of N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11201815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).