N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C33H36F3N3O3 — CID 155060746

IUPACN-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(OC(F)F)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C33H36F3N3O3/c1-21(2)26-37-27(38-42-26)31-13-10-30(11-14-31,12-15-31)20-39(28(40)32-17-33(36,18-32)19-32)24-5-3-4-23(16-24)22-6-8-25(9-7-22)41-29(34)35/h3-9,16,21,29H,10-15,17-20H2,1-2H3
InChIKeyIWGVYKREOGJVPH-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.98
Rot. Bonds9

About N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060746) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID155060746
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC NameN-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(OC(F)F)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C33H36F3N3O3/c1-21(2)26-37-27(38-42-26)31-13-10-30(11-14-31,12-15-31)20-39(28(40)32-17-33(36,18-32)19-32)24-5-3-4-23(16-24)22-6-8-25(9-7-22)41-29(34)35/h3-9,16,21,29H,10-15,17-20H2,1-2H3
InChIKeyIWGVYKREOGJVPH-UHFFFAOYSA-N
XLogP7.98
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060746) is N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is CC(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(OC(F)F)cc5)c4)(CC2)CC3)no1.
What is the InChIKey of N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is IWGVYKREOGJVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-21(2)26-37-27(38-42-26)31-13-10-30(11-14-31,12-15-31)20-39(28(40)32-17-33(36,18-32)19-32)24-5-3-4-23(16-24)22-6-8-25(9-7-22)41-29(34)35/h3-9,16,21,29H,10-15,17-20H2,1-2H3.
What are the key properties of N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).