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

C29H35F3N2O3 — CID 167069091

IUPACN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC1(NC(=O)N2CC(OC(c3ccc(OC)cc3)c3ccccc3C(F)(F)F)C2)CC2CCC(C2)C1
InChIInChI=1S/C29H35F3N2O3/c1-3-28(15-19-8-9-20(14-19)16-28)33-27(35)34-17-23(18-34)37-26(21-10-12-22(36-2)13-11-21)24-6-4-5-7-25(24)29(30,31)32/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,33,35)
InChIKeyIUJWNAUQWHYAQU-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.57
Rot. Bonds7

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

N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 167069091) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID167069091
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC NameN-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCCC1(NC(=O)N2CC(OC(c3ccc(OC)cc3)c3ccccc3C(F)(F)F)C2)CC2CCC(C2)C1
InChIInChI=1S/C29H35F3N2O3/c1-3-28(15-19-8-9-20(14-19)16-28)33-27(35)34-17-23(18-34)37-26(21-10-12-22(36-2)13-11-21)24-6-4-5-7-25(24)29(30,31)32/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,33,35)
InChIKeyIUJWNAUQWHYAQU-UHFFFAOYSA-N
XLogP6.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 167069091) is N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CCC1(NC(=O)N2CC(OC(c3ccc(OC)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-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is IUJWNAUQWHYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-3-28(15-19-8-9-20(14-19)16-28)33-27(35)34-17-23(18-34)37-26(21-10-12-22(36-2)13-11-21)24-6-4-5-7-25(24)29(30,31)32/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,33,35).
What are the key properties of N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 167069091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).