1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H20F3N5O — CID 43815057

About 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 43815057) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 43815057
• Molecular Formula: C22H20F3N5O
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.16
• IUPAC Name: 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1
• InChI: InChI=1S/C22H20F3N5O/c1-14-7-8-15-12-16(13-26)20(29-19(15)11-14)27-9-4-10-28-21(31)30-18-6-3-2-5-17(18)22(23,24)25/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,27,29)(H2,28,30,31)
• InChIKey: CRFVFMMXMGEINY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 43815057) is 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1.

What is the InChIKey of 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is CRFVFMMXMGEINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-14-7-8-15-12-16(13-26)20(29-19(15)11-14)27-9-4-10-28-21(31)30-18-6-3-2-5-17(18)22(23,24)25/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,27,29)(H2,28,30,31).

What are the key properties of 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 427.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43815057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).