N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C28H25F3N6O2 — CID 118968952

IUPACN-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESNCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)c2)o1
InChIInChI=1S/C28H25F3N6O2/c29-28(30,31)19-5-1-3-17(13-19)22-7-8-23-26(35-22)37(21-9-11-36(23)12-10-21)27(38)34-20-6-2-4-18(14-20)24-16-33-25(15-32)39-24/h1-8,13-14,16,21H,9-12,15,32H2,(H,34,38)
InChIKeyHKUSRHWBJGEGDN-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.90
Rot. Bonds4

About N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968952) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968952
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC NameN-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESNCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)c2)o1
InChIInChI=1S/C28H25F3N6O2/c29-28(30,31)19-5-1-3-17(13-19)22-7-8-23-26(35-22)37(21-9-11-36(23)12-10-21)27(38)34-20-6-2-4-18(14-20)24-16-33-25(15-32)39-24/h1-8,13-14,16,21H,9-12,15,32H2,(H,34,38)
InChIKeyHKUSRHWBJGEGDN-UHFFFAOYSA-N
XLogP5.90
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968952) is N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)c2)o1.
What is the InChIKey of N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HKUSRHWBJGEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c29-28(30,31)19-5-1-3-17(13-19)22-7-8-23-26(35-22)37(21-9-11-36(23)12-10-21)27(38)34-20-6-2-4-18(14-20)24-16-33-25(15-32)39-24/h1-8,13-14,16,21H,9-12,15,32H2,(H,34,38).
What are the key properties of N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).