N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C29H30F3N5O3 — CID 154682893

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2noc(C(F)F)n2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C29H30F3N5O3/c30-20(31)23-33-22(35-39-23)18-2-1-3-19(12-18)37(25(38)28-13-29(32,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24-34-21(36-40-24)17-4-5-17/h1-3,12,17,20H,4-11,13-16H2
InChIKeyZBTFTPVGIPXADR-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.45
Rot. Bonds8

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154682893) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID154682893
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2noc(C(F)F)n2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C29H30F3N5O3/c30-20(31)23-33-22(35-39-23)18-2-1-3-19(12-18)37(25(38)28-13-29(32,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24-34-21(36-40-24)17-4-5-17/h1-3,12,17,20H,4-11,13-16H2
InChIKeyZBTFTPVGIPXADR-UHFFFAOYSA-N
XLogP6.45
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.45
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]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 154682893) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2noc(C(F)F)n2)c1)C12CC(F)(C1)C2.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is ZBTFTPVGIPXADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c30-20(31)23-33-22(35-39-23)18-2-1-3-19(12-18)37(25(38)28-13-29(32,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24-34-21(36-40-24)17-4-5-17/h1-3,12,17,20H,4-11,13-16H2.
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-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 6.45, 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]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154682893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).