N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide

C31H34F2N4O3 — CID 155060678

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C31H34F2N4O3/c32-31(33)15-22(16-31)27(38)37(23-3-1-2-21(14-23)24-17-34-26(39-24)20-6-7-20)18-29-8-11-30(12-9-29,13-10-29)28-35-25(36-40-28)19-4-5-19/h1-3,14,17,19-20,22H,4-13,15-16,18H2
InChIKeyMBULRNVEZPYGHX-UHFFFAOYSA-N
MW548.63 g/mol
LogP7.15
Rot. Bonds8

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 155060678) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID155060678
Molecular FormulaC31H34F2N4O3
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C31H34F2N4O3/c32-31(33)15-22(16-31)27(38)37(23-3-1-2-21(14-23)24-17-34-26(39-24)20-6-7-20)18-29-8-11-30(12-9-29,13-10-29)28-35-25(36-40-28)19-4-5-19/h1-3,14,17,19-20,22H,4-13,15-16,18H2
InChIKeyMBULRNVEZPYGHX-UHFFFAOYSA-N
XLogP7.15
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 155060678) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide is O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is MBULRNVEZPYGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c32-31(33)15-22(16-31)27(38)37(23-3-1-2-21(14-23)24-17-34-26(39-24)20-6-7-20)18-29-8-11-30(12-9-29,13-10-29)28-35-25(36-40-28)19-4-5-19/h1-3,14,17,19-20,22H,4-13,15-16,18H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 155060678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).