N-[3-[2-[(diaminomethylideneamino)methyl]-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

C29H27F3N8O2 — CID 118968951

About N-[3-[2-[(diaminomethylideneamino)methyl]-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-[(diaminomethylideneamino)methyl]-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 118968951) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[3-[2-[(diaminomethylideneamino)methyl]-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 Name: N-[3-[2-[(diaminomethylideneamino)methyl]-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: 118968951
• Molecular Formula: C29H27F3N8O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[3-[2-[(diaminomethylideneamino)methyl]-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
• SMILES: NC(N)=NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)c2)o1
• InChI: InChI=1S/C29H27F3N8O2/c30-29(31,32)19-5-1-3-17(13-19)22-7-8-23-26(38-22)40(21-9-11-39(23)12-10-21)28(41)37-20-6-2-4-18(14-20)24-15-35-25(42-24)16-36-27(33)34/h1-8,13-15,21H,9-12,16H2,(H,37,41)(H4,33,34,36)
• InChIKey: LROTZCWMHMMUFV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(diaminomethylideneamino)methyl]-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-[(diaminomethylideneamino)methyl]-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 118968951) is N-[3-[2-[(diaminomethylideneamino)methyl]-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-[(diaminomethylideneamino)methyl]-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-[(diaminomethylideneamino)methyl]-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 NC(N)=NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)c2)o1.

What is the InChIKey of N-[3-[2-[(diaminomethylideneamino)methyl]-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 LROTZCWMHMMUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c30-29(31,32)19-5-1-3-17(13-19)22-7-8-23-26(38-22)40(21-9-11-39(23)12-10-21)28(41)37-20-6-2-4-18(14-20)24-15-35-25(42-24)16-36-27(33)34/h1-8,13-15,21H,9-12,16H2,(H,37,41)(H4,33,34,36).

What are the key properties of N-[3-[2-[(diaminomethylideneamino)methyl]-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-[(diaminomethylideneamino)methyl]-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 576.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(diaminomethylideneamino)methyl]-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 118968951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).