4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide

C30H33ClF3N5O4 — CID 145083733

About 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide

4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide (PubChem CID 145083733) has the molecular formula C30H33ClF3N5O4 and a molecular weight of 620.07 g/mol. Its IUPAC name is 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide.

Molecular Properties

• Compound Name: 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide
• PubChem CID: 145083733
• Molecular Formula: C30H33ClF3N5O4
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.22
• IUPAC Name: 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide
• SMILES: CN1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.O=CNc1cccc(OCCOC2CCCCO2)n1
• InChI: InChI=1S/C17H15ClF3N3.C13H18N2O4/c1-23-12-5-6-24(9-12)14-8-13(18)15(22-16(14)23)10-3-2-4-11(7-10)17(19,20)21;16-10-14-11-4-3-5-12(15-11)17-8-9-19-13-6-1-2-7-18-13/h2-4,7-8,12H,5-6,9H2,1H3;3-5,10,13H,1-2,6-9H2,(H,14,15,16)
• InChIKey: GFGHZKBOQQGFKC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide?

The IUPAC name of 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide (CID 145083733) is 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide.

What is the SMILES notation for 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide?

The canonical SMILES for 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide is CN1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.O=CNc1cccc(OCCOC2CCCCO2)n1.

What is the InChIKey of 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide?

The InChIKey is GFGHZKBOQQGFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3.C13H18N2O4/c1-23-12-5-6-24(9-12)14-8-13(18)15(22-16(14)23)10-3-2-4-11(7-10)17(19,20)21;16-10-14-11-4-3-5-12(15-11)17-8-9-19-13-6-1-2-7-18-13/h2-4,7-8,12H,5-6,9H2,1H3;3-5,10,13H,1-2,6-9H2,(H,14,15,16).

What are the key properties of 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide?

4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide has a molecular weight of 620.07 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]formamide is sourced from PubChem (CID 145083733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).