N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide

C30H32F3N3O2 — CID 19696563

IUPACN-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(NC(=O)C(F)(F)F)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32F3N3O2/c1-38-25-13-12-24(35-29(37)30(31,32)33)18-23(25)19-34-27-22-14-16-36(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-28,34H,14-17,19H2,1H3,(H,35,37)
InChIKeyASYNWIZIVOEKGW-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.58
Rot. Bonds8

About N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide

N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 19696563) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID19696563
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC NameN-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(NC(=O)C(F)(F)F)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32F3N3O2/c1-38-25-13-12-24(35-29(37)30(31,32)33)18-23(25)19-34-27-22-14-16-36(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-28,34H,14-17,19H2,1H3,(H,35,37)
InChIKeyASYNWIZIVOEKGW-UHFFFAOYSA-N
XLogP5.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide (CID 19696563) is N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide is COc1ccc(NC(=O)C(F)(F)F)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ASYNWIZIVOEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-38-25-13-12-24(35-29(37)30(31,32)33)18-23(25)19-34-27-22-14-16-36(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-28,34H,14-17,19H2,1H3,(H,35,37).
What are the key properties of N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide?
N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 523.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19696563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).