N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

C32H42BF4N3O5 — CID 154683275

IUPACN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)(CC2)CC3)no1
InChIInChI=1S/C32H42BF4N3O5/c1-26(2,34)25-38-24(39-43-25)30-13-10-29(11-14-30,12-15-30)19-40(23(41)20-17-31(42,18-20)32(35,36)37)22-9-7-8-21(16-22)33-44-27(3,4)28(5,6)45-33/h7-9,16,20,42H,10-15,17-19H2,1-6H3
InChIKeyCCMMXYZWEWOZNN-UHFFFAOYSA-N
MW635.51 g/mol
LogP5.90
Rot. Bonds7

About N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 154683275) has the molecular formula C32H42BF4N3O5 and a molecular weight of 635.51 g/mol. Its IUPAC name is N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID154683275
Molecular FormulaC32H42BF4N3O5
Molecular Weight635.51 g/mol
Exact Mass635.32
IUPAC NameN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)(CC2)CC3)no1
InChIInChI=1S/C32H42BF4N3O5/c1-26(2,34)25-38-24(39-43-25)30-13-10-29(11-14-30,12-15-30)19-40(23(41)20-17-31(42,18-20)32(35,36)37)22-9-7-8-21(16-22)33-44-27(3,4)28(5,6)45-33/h7-9,16,20,42H,10-15,17-19H2,1-6H3
InChIKeyCCMMXYZWEWOZNN-UHFFFAOYSA-N
XLogP5.90
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 154683275) is N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide is CC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)(CC2)CC3)no1.
What is the InChIKey of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is CCMMXYZWEWOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BF4N3O5/c1-26(2,34)25-38-24(39-43-25)30-13-10-29(11-14-30,12-15-30)19-40(23(41)20-17-31(42,18-20)32(35,36)37)22-9-7-8-21(16-22)33-44-27(3,4)28(5,6)45-33/h7-9,16,20,42H,10-15,17-19H2,1-6H3.
What are the key properties of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 635.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 154683275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).