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

C33H38F2N4O4 — CID 154683359

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C33H38F2N4O4/c34-33(35)17-24(18-33)29(40)39(25-3-1-2-23(16-25)26-19-36-28(42-26)22-6-14-41-15-7-22)20-31-8-11-32(12-9-31,13-10-31)30-37-27(38-43-30)21-4-5-21/h1-3,16,19,21-22,24H,4-15,17-18,20H2
InChIKeyBXBUOSCBUUFFAV-UHFFFAOYSA-N
MW592.69 g/mol
LogP7.17
Rot. Bonds8

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide (PubChem CID 154683359) has the molecular formula C33H38F2N4O4 and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide
PubChem CID154683359
Molecular FormulaC33H38F2N4O4
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C33H38F2N4O4/c34-33(35)17-24(18-33)29(40)39(25-3-1-2-23(16-25)26-19-36-28(42-26)22-6-14-41-15-7-22)20-31-8-11-32(12-9-31,13-10-31)30-37-27(38-43-30)21-4-5-21/h1-3,16,19,21-22,24H,4-15,17-18,20H2
InChIKeyBXBUOSCBUUFFAV-UHFFFAOYSA-N
XLogP7.17
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-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]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide (CID 154683359) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-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]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide is O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide?
The InChIKey is BXBUOSCBUUFFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O4/c34-33(35)17-24(18-33)29(40)39(25-3-1-2-23(16-25)26-19-36-28(42-26)22-6-14-41-15-7-22)20-31-8-11-32(12-9-31,13-10-31)30-37-27(38-43-30)21-4-5-21/h1-3,16,19,21-22,24H,4-15,17-18,20H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3,3-difluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 154683359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).