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-(difluoromethyl)cyclobutane-1-carboxamide

C32H36F2N4O3 — CID 155060698

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-(difluoromethyl)cyclobutane-1-carboxamide
SMILESO=C(C1CC(C(F)F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C32H36F2N4O3/c33-26(34)22-14-23(15-22)29(39)38(24-3-1-2-21(16-24)25-17-35-28(40-25)20-6-7-20)18-31-8-11-32(12-9-31,13-10-31)30-36-27(37-41-30)19-4-5-19/h1-3,16-17,19-20,22-23,26H,4-15,18H2
InChIKeyMCOJLJSFWZMQOU-UHFFFAOYSA-N
MW562.66 g/mol
LogP7.40
Rot. Bonds9

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-(difluoromethyl)cyclobutane-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-(difluoromethyl)cyclobutane-1-carboxamide (PubChem CID 155060698) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 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-(difluoromethyl)cyclobutane-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-(difluoromethyl)cyclobutane-1-carboxamide
PubChem CID155060698
Molecular FormulaC32H36F2N4O3
Molecular Weight562.66 g/mol
Exact Mass562.28
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-(difluoromethyl)cyclobutane-1-carboxamide
SMILESO=C(C1CC(C(F)F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C32H36F2N4O3/c33-26(34)22-14-23(15-22)29(39)38(24-3-1-2-21(16-24)25-17-35-28(40-25)20-6-7-20)18-31-8-11-32(12-9-31,13-10-31)30-36-27(37-41-30)19-4-5-19/h1-3,16-17,19-20,22-23,26H,4-15,18H2
InChIKeyMCOJLJSFWZMQOU-UHFFFAOYSA-N
XLogP7.40
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(difluoromethyl)cyclobutane-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-(difluoromethyl)cyclobutane-1-carboxamide (CID 155060698) 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-(difluoromethyl)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]-N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-(difluoromethyl)cyclobutane-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-(difluoromethyl)cyclobutane-1-carboxamide is O=C(C1CC(C(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-(difluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is MCOJLJSFWZMQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c33-26(34)22-14-23(15-22)29(39)38(24-3-1-2-21(16-24)25-17-35-28(40-25)20-6-7-20)18-31-8-11-32(12-9-31,13-10-31)30-36-27(37-41-30)19-4-5-19/h1-3,16-17,19-20,22-23,26H,4-15,18H2.
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-(difluoromethyl)cyclobutane-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-(difluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 7.40, 9 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-(difluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155060698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).