(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

C33H34F6N2O2 — CID 20722832

IUPAC(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@]2(c3ccccc3)[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1N2C(C)c1ccccc1
InChIInChI=1S/C33H34F6N2O2/c1-20(22-10-6-4-7-11-22)41-28-14-15-29(31(41,19-27(28)30(42)40-3)24-12-8-5-9-13-24)43-21(2)23-16-25(32(34,35)36)18-26(17-23)33(37,38)39/h4-13,16-18,20-21,27-29H,14-15,19H2,1-3H3,(H,40,42)/t20?,21?,27-,28+,29-,31-/m0/s1
InChIKeyAEYBJRJRFZSFFR-NNANFJTDSA-N
MW604.64 g/mol
LogP8.06
Rot. Bonds7

About (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722832) has the molecular formula C33H34F6N2O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722832
Molecular FormulaC33H34F6N2O2
Molecular Weight604.64 g/mol
Exact Mass604.25
IUPAC Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@]2(c3ccccc3)[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1N2C(C)c1ccccc1
InChIInChI=1S/C33H34F6N2O2/c1-20(22-10-6-4-7-11-22)41-28-14-15-29(31(41,19-27(28)30(42)40-3)24-12-8-5-9-13-24)43-21(2)23-16-25(32(34,35)36)18-26(17-23)33(37,38)39/h4-13,16-18,20-21,27-29H,14-15,19H2,1-3H3,(H,40,42)/t20?,21?,27-,28+,29-,31-/m0/s1
InChIKeyAEYBJRJRFZSFFR-NNANFJTDSA-N
XLogP8.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722832) is (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is CNC(=O)[C@H]1C[C@]2(c3ccccc3)[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1N2C(C)c1ccccc1.
What is the InChIKey of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is AEYBJRJRFZSFFR-NNANFJTDSA-N. The full InChI is InChI=1S/C33H34F6N2O2/c1-20(22-10-6-4-7-11-22)41-28-14-15-29(31(41,19-27(28)30(42)40-3)24-12-8-5-9-13-24)43-21(2)23-16-25(32(34,35)36)18-26(17-23)33(37,38)39/h4-13,16-18,20-21,27-29H,14-15,19H2,1-3H3,(H,40,42)/t20?,21?,27-,28+,29-,31-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).