(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine

C29H28F6N2O — CID 87950811

IUPAC(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
SMILESN[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1N2Cc1ccccc1
InChIInChI=1S/C29H28F6N2O/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-25-24(36)16-27(26,21-9-5-2-6-10-21)37(25)17-19-7-3-1-4-8-19/h1-10,13-15,24-26H,11-12,16-18,36H2/t24-,25?,26?,27?/m1/s1
InChIKeyAMVPKXZGYNHPMI-GTLRJAPNSA-N
MW534.54 g/mol
LogP6.90
Rot. Bonds6

About (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine

(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine (PubChem CID 87950811) has the molecular formula C29H28F6N2O and a molecular weight of 534.54 g/mol. Its IUPAC name is (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine.

Molecular Properties

Compound Name(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
PubChem CID87950811
Molecular FormulaC29H28F6N2O
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Name(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
SMILESN[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1N2Cc1ccccc1
InChIInChI=1S/C29H28F6N2O/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-25-24(36)16-27(26,21-9-5-2-6-10-21)37(25)17-19-7-3-1-4-8-19/h1-10,13-15,24-26H,11-12,16-18,36H2/t24-,25?,26?,27?/m1/s1
InChIKeyAMVPKXZGYNHPMI-GTLRJAPNSA-N
XLogP6.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
CID 87950787
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
CID 86586679
tert-butyl N-[2-[5-[(1R,2R,5S,6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-yl]tetrazol-2-yl]ethyl]carbamate
CID 86586752
(1R,2R,5S,6R)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
CID 86586745
(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene
CID 91510467
(1R,2R,5S,6R)-8-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-phenylmethoxyethoxy]-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
CID 86586769
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentan-1-amine
CID 75024257
(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
CID 58633749
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane
CID 86602049
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
(1R,2R,5S,6S)-8-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-fluoro-1-phenyl-6-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octane
CID 86586779

Frequently Asked Questions

What is the IUPAC name of (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine?
The IUPAC name of (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine (CID 87950811) is (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine.
What is the SMILES notation for (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine?
The canonical SMILES for (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine is N[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1N2Cc1ccccc1.
What is the InChIKey of (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine?
The InChIKey is AMVPKXZGYNHPMI-GTLRJAPNSA-N. The full InChI is InChI=1S/C29H28F6N2O/c30-28(31,32)22-13-20(14-23(15-22)29(33,34)35)18-38-26-12-11-25-24(36)16-27(26,21-9-5-2-6-10-21)37(25)17-19-7-3-1-4-8-19/h1-10,13-15,24-26H,11-12,16-18,36H2/t24-,25?,26?,27?/m1/s1.
What are the key properties of (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine?
(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine has a molecular weight of 534.54 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine is sourced from PubChem (CID 87950811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).