N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide

C29H33F5N2O3 — CID 166977455

About N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide

N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 166977455) has the molecular formula C29H33F5N2O3 and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
• PubChem CID: 166977455
• Molecular Formula: C29H33F5N2O3
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
• SMILES: NC12CCCC(C1)C(CN(C(=O)C1CC(O)(C(F)(F)F)C1)c1cccc(-c3ccc(OC(F)F)cc3)c1)CC2
• InChI: InChI=1S/C29H33F5N2O3/c30-26(31)39-24-8-6-18(7-9-24)19-3-1-5-23(13-19)36(25(37)22-15-28(38,16-22)29(32,33)34)17-21-10-12-27(35)11-2-4-20(21)14-27/h1,3,5-9,13,20-22,26,38H,2,4,10-12,14-17,35H2
• InChIKey: OOZXAGXBKFZVTL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 166977455) is N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide is NC12CCCC(C1)C(CN(C(=O)C1CC(O)(C(F)(F)F)C1)c1cccc(-c3ccc(OC(F)F)cc3)c1)CC2.

What is the InChIKey of N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The InChIKey is OOZXAGXBKFZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N2O3/c30-26(31)39-24-8-6-18(7-9-24)19-3-1-5-23(13-19)36(25(37)22-15-28(38,16-22)29(32,33)34)17-21-10-12-27(35)11-2-4-20(21)14-27/h1,3,5-9,13,20-22,26,38H,2,4,10-12,14-17,35H2.

What are the key properties of N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?

N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-amino-2-bicyclo[3.3.1]nonanyl)methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 166977455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).