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

C53H62F6N4O6 — CID 176925491

About 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

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 (PubChem CID 176925491) has the molecular formula C53H62F6N4O6 and a molecular weight of 965.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176925491
• Molecular Formula: C53H62F6N4O6
• Molecular Weight: 965.09 g/mol
• Exact Mass: 964.46
• IUPAC Name: 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
• SMILES: COc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccc(-c3ccc(C(OC4CN(C(=O)NC56CC(C)CC(CC(C)C5)C6)C4)c4ccc(OC)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C53H62F6N4O6/c1-31-20-33-21-32(2)25-51(24-31,26-33)61-49(65)63-29-41(30-63)69-47(35-10-16-39(67-7)17-11-35)43-19-13-37(23-45(43)53(57,58)59)36-12-18-42(44(22-36)52(54,55)56)46(34-8-14-38(66-6)15-9-34)68-40-27-62(28-40)48(64)60-50(3,4)5/h8-19,22-23,31-33,40-41,46-47H,20-21,24-30H2,1-7H3,(H,60,64)(H,61,65)
• InChIKey: PUXQBXSRFLEHJR-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.09
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccc(-c3ccc(C(OC4CN(C(=O)NC56CC(C)CC(CC(C)C5)C6)C4)c4ccc(OC)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1.

What is the InChIKey of 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?

The InChIKey is PUXQBXSRFLEHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F6N4O6/c1-31-20-33-21-32(2)25-51(24-31,26-33)61-49(65)63-29-41(30-63)69-47(35-10-16-39(67-7)17-11-35)43-19-13-37(23-45(43)53(57,58)59)36-12-18-42(44(22-36)52(54,55)56)46(34-8-14-38(66-6)15-9-34)68-40-27-62(28-40)48(64)60-50(3,4)5/h8-19,22-23,31-33,40-41,46-47H,20-21,24-30H2,1-7H3,(H,60,64)(H,61,65).

What are the key properties of 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?

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 has a molecular weight of 965.09 g/mol, XLogP of 11.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176925491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).