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

C37H40F6N6O3 — CID 86586752

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCn1nnc([C@@H]2C[C@@]3(c4ccccc4)[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]2N3Cc2ccccc2)n1
InChIInChI=1S/C37H40F6N6O3/c1-34(2,3)52-33(50)44-16-17-49-46-32(45-47-49)29-21-35(26-12-8-5-9-13-26)31(15-14-30(29)48(35)22-24-10-6-4-7-11-24)51-23-25-18-27(36(38,39)40)20-28(19-25)37(41,42)43/h4-13,18-20,29-31H,14-17,21-23H2,1-3H3,(H,44,50)/t29-,30+,31-,35-/m1/s1
InChIKeyDBLLOLIPXZSDJO-UIUKDCGCSA-N
MW730.75 g/mol
LogP7.87
Rot. Bonds10

About 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

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 (PubChem CID 86586752) has the molecular formula C37H40F6N6O3 and a molecular weight of 730.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86586752
Molecular FormulaC37H40F6N6O3
Molecular Weight730.75 g/mol
Exact Mass730.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCn1nnc([C@@H]2C[C@@]3(c4ccccc4)[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]2N3Cc2ccccc2)n1
InChIInChI=1S/C37H40F6N6O3/c1-34(2,3)52-33(50)44-16-17-49-46-32(45-47-49)29-21-35(26-12-8-5-9-13-26)31(15-14-30(29)48(35)22-24-10-6-4-7-11-24)51-23-25-18-27(36(38,39)40)20-28(19-25)37(41,42)43/h4-13,18-20,29-31H,14-17,21-23H2,1-3H3,(H,44,50)/t29-,30+,31-,35-/m1/s1
InChIKeyDBLLOLIPXZSDJO-UIUKDCGCSA-N
XLogP7.87
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.75
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
CID 87950787
(6R)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-amine
CID 87950811
(1R,2R,5S)-8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-one
CID 86586679
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-ethyl-1-methyl-6-[2-(methylsulfanylmethyl)tetrazol-5-yl]-8-azabicyclo[3.2.1]octane
CID 20722929
(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
(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
2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 160643507
(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene
CID 91510467
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCn1nnc([C@@H]2C[C@@]3(c4ccccc4)[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]2N3Cc2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is DBLLOLIPXZSDJO-UIUKDCGCSA-N. The full InChI is InChI=1S/C37H40F6N6O3/c1-34(2,3)52-33(50)44-16-17-49-46-32(45-47-49)29-21-35(26-12-8-5-9-13-26)31(15-14-30(29)48(35)22-24-10-6-4-7-11-24)51-23-25-18-27(36(38,39)40)20-28(19-25)37(41,42)43/h4-13,18-20,29-31H,14-17,21-23H2,1-3H3,(H,44,50)/t29-,30+,31-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 730.75 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86586752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).