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

C29H30F4N4O3 — CID 154683062

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)F)co2)c1
InChIInChI=1S/C29H30F4N4O3/c30-22(31)21-15-39-24(34-21)18-2-1-3-20(12-18)37(25(38)19-13-29(32,33)14-19)16-27-6-9-28(10-7-27,11-8-27)26-35-23(36-40-26)17-4-5-17/h1-3,12,15,17,19,22H,4-11,13-14,16H2
InChIKeyDTAHQDSSOQGIBG-UHFFFAOYSA-N
MW558.58 g/mol
LogP7.21
Rot. Bonds8

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 154683062) has the molecular formula C29H30F4N4O3 and a molecular weight of 558.58 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-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID154683062
Molecular FormulaC29H30F4N4O3
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)F)co2)c1
InChIInChI=1S/C29H30F4N4O3/c30-22(31)21-15-39-24(34-21)18-2-1-3-20(12-18)37(25(38)19-13-29(32,33)14-19)16-27-6-9-28(10-7-27,11-8-27)26-35-23(36-40-26)17-4-5-17/h1-3,12,15,17,19,22H,4-11,13-14,16H2
InChIKeyDTAHQDSSOQGIBG-UHFFFAOYSA-N
XLogP7.21
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 57.21
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-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 154683062) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide is O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)F)co2)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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is DTAHQDSSOQGIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O3/c30-22(31)21-15-39-24(34-21)18-2-1-3-20(12-18)37(25(38)19-13-29(32,33)14-19)16-27-6-9-28(10-7-27,11-8-27)26-35-23(36-40-26)17-4-5-17/h1-3,12,15,17,19,22H,4-11,13-14,16H2.
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-[4-(difluoromethyl)-1,3-oxazol-2-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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 558.58 g/mol, XLogP of 7.21, 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-[4-(difluoromethyl)-1,3-oxazol-2-yl]phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 154683062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).