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]-4,4-difluorocyclohexane-1-carboxamide

C33H38F2N4O3 — CID 154683745

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]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C33H38F2N4O3/c34-33(35)10-8-23(9-11-33)29(40)39(25-3-1-2-24(18-25)26-19-36-28(41-26)22-6-7-22)20-31-12-15-32(16-13-31,17-14-31)30-37-27(38-42-30)21-4-5-21/h1-3,18-19,21-23H,4-17,20H2
InChIKeyMUABQGQAGPEDRH-UHFFFAOYSA-N
MW576.69 g/mol
LogP7.93
Rot. Bonds8

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]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 154683745) has the molecular formula C33H38F2N4O3 and a molecular weight of 576.69 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]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID154683745
Molecular FormulaC33H38F2N4O3
Molecular Weight576.69 g/mol
Exact Mass576.29
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]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C33H38F2N4O3/c34-33(35)10-8-23(9-11-33)29(40)39(25-3-1-2-24(18-25)26-19-36-28(41-26)22-6-7-22)20-31-12-15-32(16-13-31,17-14-31)30-37-27(38-42-30)21-4-5-21/h1-3,18-19,21-23H,4-17,20H2
InChIKeyMUABQGQAGPEDRH-UHFFFAOYSA-N
XLogP7.93
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.93
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-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4,4-difluorocyclohexane-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-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-1-carboxamide (CID 154683745) 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]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-1-carboxamide is O=C(C1CCC(F)(F)CC1)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]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is MUABQGQAGPEDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O3/c34-33(35)10-8-23(9-11-33)29(40)39(25-3-1-2-24(18-25)26-19-36-28(41-26)22-6-7-22)20-31-12-15-32(16-13-31,17-14-31)30-37-27(38-42-30)21-4-5-21/h1-3,18-19,21-23H,4-17,20H2.
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]-4,4-difluorocyclohexane-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]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 576.69 g/mol, XLogP of 7.93, 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-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 154683745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).