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

C23H26ClF3N2O2 — CID 170655915

IUPACN-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(Cc2ccccc2C(F)(F)F)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26ClF3N2O2/c1-22(2,3)28-21(30)29-13-18(14-29)31-20(15-8-10-17(24)11-9-15)12-16-6-4-5-7-19(16)23(25,26)27/h4-11,18,20H,12-14H2,1-3H3,(H,28,30)
InChIKeyLZVFKHSLJBMUGB-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.85
Rot. Bonds5

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

N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide (PubChem CID 170655915) has the molecular formula C23H26ClF3N2O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
PubChem CID170655915
Molecular FormulaC23H26ClF3N2O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC NameN-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(Cc2ccccc2C(F)(F)F)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26ClF3N2O2/c1-22(2,3)28-21(30)29-13-18(14-29)31-20(15-8-10-17(24)11-9-15)12-16-6-4-5-7-19(16)23(25,26)27/h4-11,18,20H,12-14H2,1-3H3,(H,28,30)
InChIKeyLZVFKHSLJBMUGB-UHFFFAOYSA-N
XLogP5.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 44567377
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074
N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902395
N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68903786
3-[(2,4-dichlorophenyl)-phenylmethoxy]-N-(2,4,4-trimethylpentan-2-yl)azetidine-1-carboxamide
CID 142774735
N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68905957
N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68906068
3-(4-chlorophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide
CID 23558789

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide (CID 170655915) is N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OC(Cc2ccccc2C(F)(F)F)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide?
The InChIKey is LZVFKHSLJBMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2/c1-22(2,3)28-21(30)29-13-18(14-29)31-20(15-8-10-17(24)11-9-15)12-16-6-4-5-7-19(16)23(25,26)27/h4-11,18,20H,12-14H2,1-3H3,(H,28,30).
What are the key properties of N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[1-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide is sourced from PubChem (CID 170655915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).