[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C35H35F3N2O2 — CID 46087653

IUPAC[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESC[C@@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C35H35F3N2O2/c1-23(32-12-5-8-25-7-3-4-11-33(25)32)39(2)22-24-13-15-26(16-14-24)34(41)40-28-17-18-29(40)21-31(20-28)42-30-10-6-9-27(19-30)35(36,37)38/h3-16,19,23,28-29,31H,17-18,20-22H2,1-2H3/t23-,28?,29?,31?/m0/s1
InChIKeyFRZJRUOPFGYNCN-HJVYHSPXSA-N
MW572.67 g/mol
LogP8.27
Rot. Bonds7

About [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46087653) has the molecular formula C35H35F3N2O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46087653
Molecular FormulaC35H35F3N2O2
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Name[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESC[C@@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C35H35F3N2O2/c1-23(32-12-5-8-25-7-3-4-11-33(25)32)39(2)22-24-13-15-26(16-14-24)34(41)40-28-17-18-29(40)21-31(20-28)42-30-10-6-9-27(19-30)35(36,37)38/h3-16,19,23,28-29,31H,17-18,20-22H2,1-2H3/t23-,28?,29?,31?/m0/s1
InChIKeyFRZJRUOPFGYNCN-HJVYHSPXSA-N
XLogP8.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46087653) is [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is C[C@@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FRZJRUOPFGYNCN-HJVYHSPXSA-N. The full InChI is InChI=1S/C35H35F3N2O2/c1-23(32-12-5-8-25-7-3-4-11-33(25)32)39(2)22-24-13-15-26(16-14-24)34(41)40-28-17-18-29(40)21-31(20-28)42-30-10-6-9-27(19-30)35(36,37)38/h3-16,19,23,28-29,31H,17-18,20-22H2,1-2H3/t23-,28?,29?,31?/m0/s1.
What are the key properties of [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 572.67 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl-[(1S)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46087653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).