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

C53H62F6N4O4 — CID 167079141

IUPAC3-[[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
SMILESCc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccc(-c3ccc(C(OC4CN(C(=O)NC56CCC(CC(C)C5)C(C)C6)C4)c4ccc(C)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1
InChIInChI=1S/C53H62F6N4O4/c1-31-8-12-35(13-9-31)46(66-40-27-62(28-40)48(64)60-50(5,6)7)42-18-16-38(23-44(42)52(54,55)56)39-17-19-43(45(24-39)53(57,58)59)47(36-14-10-32(2)11-15-36)67-41-29-63(30-41)49(65)61-51-21-20-37(34(4)26-51)22-33(3)25-51/h8-19,23-24,33-34,37,40-41,46-47H,20-22,25-30H2,1-7H3,(H,60,64)(H,61,65)
InChIKeyFPYYWYGDCUUMCO-UHFFFAOYSA-N
MW933.09 g/mol
LogP12.41
Rot. Bonds10

About 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

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 (PubChem CID 167079141) has the molecular formula C53H62F6N4O4 and a molecular weight of 933.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID167079141
Molecular FormulaC53H62F6N4O4
Molecular Weight933.09 g/mol
Exact Mass932.47
IUPAC Name3-[[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
SMILESCc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccc(-c3ccc(C(OC4CN(C(=O)NC56CCC(CC(C)C5)C(C)C6)C4)c4ccc(C)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1
InChIInChI=1S/C53H62F6N4O4/c1-31-8-12-35(13-9-31)46(66-40-27-62(28-40)48(64)60-50(5,6)7)42-18-16-38(23-44(42)52(54,55)56)39-17-19-43(45(24-39)53(57,58)59)47(36-14-10-32(2)11-15-36)67-41-29-63(30-41)49(65)61-51-21-20-37(34(4)26-51)22-33(3)25-51/h8-19,23-24,33-34,37,40-41,46-47H,20-22,25-30H2,1-7H3,(H,60,64)(H,61,65)
InChIKeyFPYYWYGDCUUMCO-UHFFFAOYSA-N
XLogP12.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.09
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccc(-c3ccc(C(OC4CN(C(=O)NC56CCC(CC(C)C5)C(C)C6)C4)c4ccc(C)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-methylphenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-methylphenyl)methoxy]-N-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)azetidine-1-carboxamide?
The InChIKey is FPYYWYGDCUUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F6N4O4/c1-31-8-12-35(13-9-31)46(66-40-27-62(28-40)48(64)60-50(5,6)7)42-18-16-38(23-44(42)52(54,55)56)39-17-19-43(45(24-39)53(57,58)59)47(36-14-10-32(2)11-15-36)67-41-29-63(30-41)49(65)61-51-21-20-37(34(4)26-51)22-33(3)25-51/h8-19,23-24,33-34,37,40-41,46-47H,20-22,25-30H2,1-7H3,(H,60,64)(H,61,65).
What are the key properties of 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-methylphenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-methylphenyl)methoxy]-N-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)azetidine-1-carboxamide?
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 has a molecular weight of 933.09 g/mol, XLogP of 12.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).