N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C28H30F4N2O2 — CID 11167996

IUPACN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35)
InChIKeyJWESBCIKCOHJSY-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.31
Rot. Bonds5

About N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11167996) has the molecular formula C28H30F4N2O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11167996
Molecular FormulaC28H30F4N2O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35)
InChIKeyJWESBCIKCOHJSY-UHFFFAOYSA-N
XLogP6.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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-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-(1-bicyclo[2.2.1]heptanyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 68904220
3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-methylphenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-methylphenyl)methoxy]-N-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)azetidine-1-carboxamide
CID 167079141
N-(1-adamantyl)-2-(trifluoromethyl)benzamide
CID 3118948
1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68906138
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11167996) is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is JWESBCIKCOHJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35).
What are the key properties of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11167996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).