N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide

C31H34F2N4O4 — CID 155060498

About N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide

N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide (PubChem CID 155060498) has the molecular formula C31H34F2N4O4 and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide
• PubChem CID: 155060498
• Molecular Formula: C31H34F2N4O4
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide
• SMILES: O=C(C1CC(C(F)F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)OC2)c1cccc(-c2cc(C3CC3)on2)c1
• InChI: InChI=1S/C31H34F2N4O4/c32-26(33)21-12-22(13-21)28(38)37(23-3-1-2-20(14-23)24-15-25(40-35-24)18-4-5-18)16-30-8-10-31(11-9-30,39-17-30)29-34-27(36-41-29)19-6-7-19/h1-3,14-15,18-19,21-22,26H,4-13,16-17H2
• InChIKey: XHPKGXNPJPRJTN-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 94.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide (CID 155060498) is N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide is O=C(C1CC(C(F)F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)OC2)c1cccc(-c2cc(C3CC3)on2)c1.

What is the InChIKey of N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide?

The InChIKey is XHPKGXNPJPRJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4/c32-26(33)21-12-22(13-21)28(38)37(23-3-1-2-20(14-23)24-15-25(40-35-24)18-4-5-18)16-30-8-10-31(11-9-30,39-17-30)29-34-27(36-41-29)19-6-7-19/h1-3,14-15,18-19,21-22,26H,4-13,16-17H2.

What are the key properties of N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide?

N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155060498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).