2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide

C31H30F6N2O2 — CID 139719983

IUPAC2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30F6N2O2/c32-30(33,34)23-13-19(14-24(16-23)31(35,36)37)18-41-29-25-11-12-39(17-22(25)15-26(38)40)28(29)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,16,22,25,27-29H,11-12,15,17-18H2,(H2,38,40)/t22-,25-,28-,29+/m1/s1
InChIKeySATHJQSHCIPIOS-PJKQZJAASA-N
MW576.58 g/mol
LogP6.64
Rot. Bonds8

About 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide

2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide (PubChem CID 139719983) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide
PubChem CID139719983
Molecular FormulaC31H30F6N2O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30F6N2O2/c32-30(33,34)23-13-19(14-24(16-23)31(35,36)37)18-41-29-25-11-12-39(17-22(25)15-26(38)40)28(29)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,16,22,25,27-29H,11-12,15,17-18H2,(H2,38,40)/t22-,25-,28-,29+/m1/s1
InChIKeySATHJQSHCIPIOS-PJKQZJAASA-N
XLogP6.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide 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 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide?
The IUPAC name of 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide (CID 139719983) is 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide is NC(=O)C[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide?
The InChIKey is SATHJQSHCIPIOS-PJKQZJAASA-N. The full InChI is InChI=1S/C31H30F6N2O2/c32-30(33,34)23-13-19(14-24(16-23)31(35,36)37)18-41-29-25-11-12-39(17-22(25)15-26(38)40)28(29)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,16,22,25,27-29H,11-12,15,17-18H2,(H2,38,40)/t22-,25-,28-,29+/m1/s1.
What are the key properties of 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide?
2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide has a molecular weight of 576.58 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]acetamide is sourced from PubChem (CID 139719983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).