N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide

C31H36F3N3O3S — CID 19696698

IUPACN-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OC(F)(F)F)c(CNC2C3CCCN(CC3)C2C(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C31H36F3N3O3S/c1-36(41(2,38)39)26-15-16-27(40-31(32,33)34)25(20-26)21-35-29-24-14-9-18-37(19-17-24)30(29)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,20,24,28-30,35H,9,14,17-19,21H2,1-2H3
InChIKeyZQDBPUDOQREJSS-UHFFFAOYSA-N
MW587.71 g/mol
LogP5.76
Rot. Bonds9

About N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide

N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide (PubChem CID 19696698) has the molecular formula C31H36F3N3O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
PubChem CID19696698
Molecular FormulaC31H36F3N3O3S
Molecular Weight587.71 g/mol
Exact Mass587.24
IUPAC NameN-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OC(F)(F)F)c(CNC2C3CCCN(CC3)C2C(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C31H36F3N3O3S/c1-36(41(2,38)39)26-15-16-27(40-31(32,33)34)25(20-26)21-35-29-24-14-9-18-37(19-17-24)30(29)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,20,24,28-30,35H,9,14,17-19,21H2,1-2H3
InChIKeyZQDBPUDOQREJSS-UHFFFAOYSA-N
XLogP5.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide (CID 19696698) is N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide is CN(c1ccc(OC(F)(F)F)c(CNC2C3CCCN(CC3)C2C(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide?
The InChIKey is ZQDBPUDOQREJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3S/c1-36(41(2,38)39)26-15-16-27(40-31(32,33)34)25(20-26)21-35-29-24-14-9-18-37(19-17-24)30(29)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,20,24,28-30,35H,9,14,17-19,21H2,1-2H3.
What are the key properties of N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide?
N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide has a molecular weight of 587.71 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 19696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).