N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H19F4N5O2 — CID 155341343

About N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341343) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341343
• Molecular Formula: C20H19F4N5O2
• Molecular Weight: 437.40 g/mol
• Exact Mass: 437.15
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(F)(CO)C4)ccc1F
• InChI: InChI=1S/C20H19F4N5O2/c21-15-2-1-13(7-12(15)8-25)26-18(31)28-6-3-16-14(9-28)17-20(23,24)5-4-19(22,11-30)10-29(17)27-16/h1-2,7,30H,3-6,9-11H2,(H,26,31)
• InChIKey: FBMKUJKNCBDWMS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.40
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341343) is N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(F)(CO)C4)ccc1F.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is FBMKUJKNCBDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-15-2-1-13(7-12(15)8-25)26-18(31)28-6-3-16-14(9-28)17-20(23,24)5-4-19(22,11-30)10-29(17)27-16/h1-2,7,30H,3-6,9-11H2,(H,26,31).

What are the key properties of N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).