(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C26H27F3N6O2 — CID 86292807

IUPAC(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)18-5-2-11-34(14-18)23-9-8-21-24(32-23)35(20-7-3-10-33(21)15-20)25(36)31-19-6-1-4-17(12-19)22-13-30-16-37-22/h1,4,6,8-9,12-13,16,18,20H,2-3,5,7,10-11,14-15H2,(H,31,36)/t18?,20-/m1/s1
InChIKeyQMAQZQUTYKYYEU-ROPPNANJSA-N
MW512.54 g/mol
LogP5.54
Rot. Bonds3

About (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 86292807) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID86292807
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)18-5-2-11-34(14-18)23-9-8-21-24(32-23)35(20-7-3-10-33(21)15-20)25(36)31-19-6-1-4-17(12-19)22-13-30-16-37-22/h1,4,6,8-9,12-13,16,18,20H,2-3,5,7,10-11,14-15H2,(H,31,36)/t18?,20-/m1/s1
InChIKeyQMAQZQUTYKYYEU-ROPPNANJSA-N
XLogP5.54
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 86292807) is (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccc(-c2cnco2)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2.
What is the InChIKey of (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QMAQZQUTYKYYEU-ROPPNANJSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c27-26(28,29)18-5-2-11-34(14-18)23-9-8-21-24(32-23)35(20-7-3-10-33(21)15-20)25(36)31-19-6-1-4-17(12-19)22-13-30-16-37-22/h1,4,6,8-9,12-13,16,18,20H,2-3,5,7,10-11,14-15H2,(H,31,36)/t18?,20-/m1/s1.
What are the key properties of (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 86292807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).