(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

C38H35F6N5O2 — CID 86586769

IUPAC(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
SMILESFC(F)(F)c1cc([C@H](COCc2ccccc2)O[C@@H]2CC[C@H]3[C@H](c4nn[nH]n4)C[C@]2(c2ccccc2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C38H35F6N5O2/c39-37(40,41)29-18-27(19-30(20-29)38(42,43)44)33(24-50-23-26-12-6-2-7-13-26)51-34-17-16-32-31(35-45-47-48-46-35)21-36(34,28-14-8-3-9-15-28)49(32)22-25-10-4-1-5-11-25/h1-15,18-20,31-34H,16-17,21-24H2,(H,45,46,47,48)/t31-,32+,33+,34-,36-/m1/s1
InChIKeyQFNPQCDWFHLPHA-YKMXLWNGSA-N
MW707.72 g/mol
LogP8.63
Rot. Bonds11

About (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

(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 (PubChem CID 86586769) has the molecular formula C38H35F6N5O2 and a molecular weight of 707.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86586769
Molecular FormulaC38H35F6N5O2
Molecular Weight707.72 g/mol
Exact Mass707.27
IUPAC Name(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
SMILESFC(F)(F)c1cc([C@H](COCc2ccccc2)O[C@@H]2CC[C@H]3[C@H](c4nn[nH]n4)C[C@]2(c2ccccc2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C38H35F6N5O2/c39-37(40,41)29-18-27(19-30(20-29)38(42,43)44)33(24-50-23-26-12-6-2-7-13-26)51-34-17-16-32-31(35-45-47-48-46-35)21-36(34,28-14-8-3-9-15-28)49(32)22-25-10-4-1-5-11-25/h1-15,18-20,31-34H,16-17,21-24H2,(H,45,46,47,48)/t31-,32+,33+,34-,36-/m1/s1
InChIKeyQFNPQCDWFHLPHA-YKMXLWNGSA-N
XLogP8.63
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is FC(F)(F)c1cc([C@H](COCc2ccccc2)O[C@@H]2CC[C@H]3[C@H](c4nn[nH]n4)C[C@]2(c2ccccc2)N3Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is QFNPQCDWFHLPHA-YKMXLWNGSA-N. The full InChI is InChI=1S/C38H35F6N5O2/c39-37(40,41)29-18-27(19-30(20-29)38(42,43)44)33(24-50-23-26-12-6-2-7-13-26)51-34-17-16-32-31(35-45-47-48-46-35)21-36(34,28-14-8-3-9-15-28)49(32)22-25-10-4-1-5-11-25/h1-15,18-20,31-34H,16-17,21-24H2,(H,45,46,47,48)/t31-,32+,33+,34-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.72 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86586769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).