N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C29H35F3N2O2 — CID 167069069

IUPACN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC1(NC(=O)N2CC(OC(c3ccc(C)cc3)c3ccccc3C(F)(F)F)C2)CC2CCC(C2)C1
InChIInChI=1S/C29H35F3N2O2/c1-3-28(15-20-10-11-21(14-20)16-28)33-27(35)34-17-23(18-34)36-26(22-12-8-19(2)9-13-22)24-6-4-5-7-25(24)29(30,31)32/h4-9,12-13,20-21,23,26H,3,10-11,14-18H2,1-2H3,(H,33,35)
InChIKeyDFOARWRZWLBUER-UHFFFAOYSA-N
MW500.61 g/mol
LogP6.87
Rot. Bonds6

About N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 167069069) has the molecular formula C29H35F3N2O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID167069069
Molecular FormulaC29H35F3N2O2
Molecular Weight500.61 g/mol
Exact Mass500.27
IUPAC NameN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC1(NC(=O)N2CC(OC(c3ccc(C)cc3)c3ccccc3C(F)(F)F)C2)CC2CCC(C2)C1
InChIInChI=1S/C29H35F3N2O2/c1-3-28(15-20-10-11-21(14-20)16-28)33-27(35)34-17-23(18-34)36-26(22-12-8-19(2)9-13-22)24-6-4-5-7-25(24)29(30,31)32/h4-9,12-13,20-21,23,26H,3,10-11,14-18H2,1-2H3,(H,33,35)
InChIKeyDFOARWRZWLBUER-UHFFFAOYSA-N
XLogP6.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11167996
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 166785776
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-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
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-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
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-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68906138
1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 68949363
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 167069069) is N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CCC1(NC(=O)N2CC(OC(c3ccc(C)cc3)c3ccccc3C(F)(F)F)C2)CC2CCC(C2)C1.
What is the InChIKey of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is DFOARWRZWLBUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O2/c1-3-28(15-20-10-11-21(14-20)16-28)33-27(35)34-17-23(18-34)36-26(22-12-8-19(2)9-13-22)24-6-4-5-7-25(24)29(30,31)32/h4-9,12-13,20-21,23,26H,3,10-11,14-18H2,1-2H3,(H,33,35).
What are the key properties of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 167069069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).