1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine

C31H33F3N6O3 — CID 78043467

IUPAC1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(N3CC4CC(NC5CCCCC5Nc5ncc(-c6ccc(OC(F)(F)F)cc6)o5)C3C4)cc2)no1
InChIInChI=1S/C31H33F3N6O3/c1-18-36-29(39-43-18)21-6-10-22(11-7-21)40-17-19-14-26(27(40)15-19)37-24-4-2-3-5-25(24)38-30-35-16-28(41-30)20-8-12-23(13-9-20)42-31(32,33)34/h6-13,16,19,24-27,37H,2-5,14-15,17H2,1H3,(H,35,38)
InChIKeyNIVIXEBEGBFJQW-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.58
Rot. Bonds8

About 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine

1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine (PubChem CID 78043467) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
PubChem CID78043467
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(N3CC4CC(NC5CCCCC5Nc5ncc(-c6ccc(OC(F)(F)F)cc6)o5)C3C4)cc2)no1
InChIInChI=1S/C31H33F3N6O3/c1-18-36-29(39-43-18)21-6-10-22(11-7-21)40-17-19-14-26(27(40)15-19)37-24-4-2-3-5-25(24)38-30-35-16-28(41-30)20-8-12-23(13-9-20)42-31(32,33)34/h6-13,16,19,24-27,37H,2-5,14-15,17H2,1H3,(H,35,38)
InChIKeyNIVIXEBEGBFJQW-UHFFFAOYSA-N
XLogP6.58
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine?
The IUPAC name of 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine (CID 78043467) is 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine?
The canonical SMILES for 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine is Cc1nc(-c2ccc(N3CC4CC(NC5CCCCC5Nc5ncc(-c6ccc(OC(F)(F)F)cc6)o5)C3C4)cc2)no1.
What is the InChIKey of 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine?
The InChIKey is NIVIXEBEGBFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-18-36-29(39-43-18)21-6-10-22(11-7-21)40-17-19-14-26(27(40)15-19)37-24-4-2-3-5-25(24)38-30-35-16-28(41-30)20-8-12-23(13-9-20)42-31(32,33)34/h6-13,16,19,24-27,37H,2-5,14-15,17H2,1H3,(H,35,38).
What are the key properties of 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine?
1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine has a molecular weight of 594.64 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 78043467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).