3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide

C51H56F8N4O4 — CID 167079151

IUPAC3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide
SMILESCC1CC2CC(C)CC(NC(=O)N3CC(OC(c4ccc(F)cc4)c4ccc(-c5ccc(C(OC6CN(C(=O)NC(C)(C)C)C6)c6ccc(F)cc6)c(C(F)(F)F)c5)cc4C(F)(F)F)C3)(C1)C2
InChIInChI=1S/C51H56F8N4O4/c1-29-18-31-19-30(2)23-49(22-29,24-31)61-47(65)63-27-39(28-63)67-45(33-8-14-37(53)15-9-33)41-17-11-35(21-43(41)51(57,58)59)34-10-16-40(42(20-34)50(54,55)56)44(32-6-12-36(52)13-7-32)66-38-25-62(26-38)46(64)60-48(3,4)5/h6-17,20-21,29-31,38-39,44-45H,18-19,22-28H2,1-5H3,(H,60,64)(H,61,65)
InChIKeyKLEFDENRADWQEX-UHFFFAOYSA-N
MW941.02 g/mol
LogP12.07
Rot. Bonds10

About 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide (PubChem CID 167079151) has the molecular formula C51H56F8N4O4 and a molecular weight of 941.02 g/mol. Its IUPAC name is 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide
PubChem CID167079151
Molecular FormulaC51H56F8N4O4
Molecular Weight941.02 g/mol
Exact Mass940.42
IUPAC Name3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide
SMILESCC1CC2CC(C)CC(NC(=O)N3CC(OC(c4ccc(F)cc4)c4ccc(-c5ccc(C(OC6CN(C(=O)NC(C)(C)C)C6)c6ccc(F)cc6)c(C(F)(F)F)c5)cc4C(F)(F)F)C3)(C1)C2
InChIInChI=1S/C51H56F8N4O4/c1-29-18-31-19-30(2)23-49(22-29,24-31)61-47(65)63-27-39(28-63)67-45(33-8-14-37(53)15-9-33)41-17-11-35(21-43(41)51(57,58)59)34-10-16-40(42(20-34)50(54,55)56)44(32-6-12-36(52)13-7-32)66-38-25-62(26-38)46(64)60-48(3,4)5/h6-17,20-21,29-31,38-39,44-45H,18-19,22-28H2,1-5H3,(H,60,64)(H,61,65)
InChIKeyKLEFDENRADWQEX-UHFFFAOYSA-N
XLogP12.07
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.02
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide (CID 167079151) is 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide is CC1CC2CC(C)CC(NC(=O)N3CC(OC(c4ccc(F)cc4)c4ccc(-c5ccc(C(OC6CN(C(=O)NC(C)(C)C)C6)c6ccc(F)cc6)c(C(F)(F)F)c5)cc4C(F)(F)F)C3)(C1)C2.
What is the InChIKey of 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide?
The InChIKey is KLEFDENRADWQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56F8N4O4/c1-29-18-31-19-30(2)23-49(22-29,24-31)61-47(65)63-27-39(28-63)67-45(33-8-14-37(53)15-9-33)41-17-11-35(21-43(41)51(57,58)59)34-10-16-40(42(20-34)50(54,55)56)44(32-6-12-36(52)13-7-32)66-38-25-62(26-38)46(64)60-48(3,4)5/h6-17,20-21,29-31,38-39,44-45H,18-19,22-28H2,1-5H3,(H,60,64)(H,61,65).
What are the key properties of 3-[[4-[4-[[1-(tert-butylcarbamoyl)azetidin-3-yl]oxy-(4-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide has a molecular weight of 941.02 g/mol, XLogP of 12.07, 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-fluorophenyl)methyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-(4-fluorophenyl)methoxy]-N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)azetidine-1-carboxamide is sourced from PubChem (CID 167079151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).