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N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

C33H40F2N4O3 — CID 155063127

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(CN(C(=O)C4CCC(F)(F)CC4)c4cccc(-c5cc(C6CC6)on5)c4)(CC2)C3)n1
InChIInChI=1S/C33H40F2N4O3/c1-30(2,3)28-36-29(42-38-28)32-15-13-31(19-32,14-16-32)20-39(27(40)22-9-11-33(34,35)12-10-22)24-6-4-5-23(17-24)25-18-26(41-37-25)21-7-8-21/h4-6,17-18,21-22H,7-16,19-20H2,1-3H3
InChIKeyZLYNTJJTRFFXLS-UHFFFAOYSA-N
MW578.70 g/mol
LogP7.96
Rot. Bonds7

About N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 155063127) has the molecular formula C33H40F2N4O3 and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID155063127
Molecular FormulaC33H40F2N4O3
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC NameN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(CN(C(=O)C4CCC(F)(F)CC4)c4cccc(-c5cc(C6CC6)on5)c4)(CC2)C3)n1
InChIInChI=1S/C33H40F2N4O3/c1-30(2,3)28-36-29(42-38-28)32-15-13-31(19-32,14-16-32)20-39(27(40)22-9-11-33(34,35)12-10-22)24-6-4-5-23(17-24)25-18-26(41-37-25)21-7-8-21/h4-6,17-18,21-22H,7-16,19-20H2,1-3H3
InChIKeyZLYNTJJTRFFXLS-UHFFFAOYSA-N
XLogP7.96
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-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-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 155063127) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)(C)c1noc(C23CCC(CN(C(=O)C4CCC(F)(F)CC4)c4cccc(-c5cc(C6CC6)on5)c4)(CC2)C3)n1.
What is the InChIKey of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ZLYNTJJTRFFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O3/c1-30(2,3)28-36-29(42-38-28)32-15-13-31(19-32,14-16-32)20-39(27(40)22-9-11-33(34,35)12-10-22)24-6-4-5-23(17-24)25-18-26(41-37-25)21-7-8-21/h4-6,17-18,21-22H,7-16,19-20H2,1-3H3.
What are the key properties of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 155063127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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