tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate

C37H36F3NO5 — CID 170552771

IUPACtert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3(O)C4CC3CN(C(=O)OC(C)(C)C)C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C37H36F3NO5/c1-5-45-33(42)26-17-25-16-24(22-6-13-28(14-7-22)37(38,39)40)10-15-31(25)32(18-26)23-8-11-27(12-9-23)36(44)29-19-30(36)21-41(20-29)34(43)46-35(2,3)4/h6-18,29-30,44H,5,19-21H2,1-4H3
InChIKeyKMBNBJMGKPARPU-UHFFFAOYSA-N
MW631.69 g/mol
LogP8.44
Rot. Bonds5

About tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 170552771) has the molecular formula C37H36F3NO5 and a molecular weight of 631.69 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID170552771
Molecular FormulaC37H36F3NO5
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC Nametert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3(O)C4CC3CN(C(=O)OC(C)(C)C)C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C37H36F3NO5/c1-5-45-33(42)26-17-25-16-24(22-6-13-28(14-7-22)37(38,39)40)10-15-31(25)32(18-26)23-8-11-27(12-9-23)36(44)29-19-30(36)21-41(20-29)34(43)46-35(2,3)4/h6-18,29-30,44H,5,19-21H2,1-4H3
InChIKeyKMBNBJMGKPARPU-UHFFFAOYSA-N
XLogP8.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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Related Compounds

4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585573
ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139392093
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
CID 158329884
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 170552771) is tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C3(O)C4CC3CN(C(=O)OC(C)(C)C)C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is KMBNBJMGKPARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3NO5/c1-5-45-33(42)26-17-25-16-24(22-6-13-28(14-7-22)37(38,39)40)10-15-31(25)32(18-26)23-8-11-27(12-9-23)36(44)29-19-30(36)21-41(20-29)34(43)46-35(2,3)4/h6-18,29-30,44H,5,19-21H2,1-4H3.
What are the key properties of tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 631.69 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 170552771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).