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

C34H36F4N6O4 — CID 154683190

IUPACN-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(-c5ccc(-c6nonc6N)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C34H36F4N6O4/c1-30(2,35)29-40-28(43-47-29)32-13-10-31(11-14-32,12-15-32)19-44(27(45)23-17-33(46,18-23)34(36,37)38)24-5-3-4-22(16-24)20-6-8-21(9-7-20)25-26(39)42-48-41-25/h3-9,16,23,46H,10-15,17-19H2,1-2H3,(H2,39,42)
InChIKeyKRUIBBTVISKXKR-UHFFFAOYSA-N
MW668.69 g/mol
LogP6.90
Rot. Bonds8

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

N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 154683190) has the molecular formula C34H36F4N6O4 and a molecular weight of 668.69 g/mol. Its IUPAC name is N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID154683190
Molecular FormulaC34H36F4N6O4
Molecular Weight668.69 g/mol
Exact Mass668.27
IUPAC NameN-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(-c5ccc(-c6nonc6N)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C34H36F4N6O4/c1-30(2,35)29-40-28(43-47-29)32-13-10-31(11-14-32,12-15-32)19-44(27(45)23-17-33(46,18-23)34(36,37)38)24-5-3-4-22(16-24)20-6-8-21(9-7-20)25-26(39)42-48-41-25/h3-9,16,23,46H,10-15,17-19H2,1-2H3,(H2,39,42)
InChIKeyKRUIBBTVISKXKR-UHFFFAOYSA-N
XLogP6.90
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.69
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 154683190) is N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide is CC(C)(F)c1nc(C23CCC(CN(C(=O)C4CC(O)(C(F)(F)F)C4)c4cccc(-c5ccc(-c6nonc6N)cc5)c4)(CC2)CC3)no1.
What is the InChIKey of N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is KRUIBBTVISKXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O4/c1-30(2,35)29-40-28(43-47-29)32-13-10-31(11-14-32,12-15-32)19-44(27(45)23-17-33(46,18-23)34(36,37)38)24-5-3-4-22(16-24)20-6-8-21(9-7-20)25-26(39)42-48-41-25/h3-9,16,23,46H,10-15,17-19H2,1-2H3,(H2,39,42).
What are the key properties of N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 668.69 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 154683190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).