2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine

C28H29F3N2O — CID 57067397

IUPAC2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCOc1ccc(C(F)(F)F)cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29F3N2O/c1-34-24-13-12-23(28(29,30)31)16-22(24)17-32-26-21-14-15-33(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32H,14-15,17-18H2,1H3
InChIKeyAUZSZWHBKXHXCS-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.71
Rot. Bonds7

About 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine

2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine (PubChem CID 57067397) has the molecular formula C28H29F3N2O and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
PubChem CID57067397
Molecular FormulaC28H29F3N2O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCOc1ccc(C(F)(F)F)cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29F3N2O/c1-34-24-13-12-23(28(29,30)31)16-22(24)17-32-26-21-14-15-33(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32H,14-15,17-18H2,1H3
InChIKeyAUZSZWHBKXHXCS-UHFFFAOYSA-N
XLogP5.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine with MolForge

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Related Compounds

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228
2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 72799827
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825740

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The IUPAC name of 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine (CID 57067397) is 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine is COc1ccc(C(F)(F)F)cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The InChIKey is AUZSZWHBKXHXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O/c1-34-24-13-12-23(28(29,30)31)16-22(24)17-32-26-21-14-15-33(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32H,14-15,17-18H2,1H3.
What are the key properties of 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine has a molecular weight of 466.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine is sourced from PubChem (CID 57067397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).