1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride

C30H32Cl2F3N5O — CID 57478314

About 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride

1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride (PubChem CID 57478314) has the molecular formula C30H32Cl2F3N5O and a molecular weight of 606.52 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride
• PubChem CID: 57478314
• Molecular Formula: C30H32Cl2F3N5O
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.19
• IUPAC Name: 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5C(F)(F)F)c4)CC3)cccc2n1.Cl.Cl
• InChI: InChI=1S/C30H30F3N5O.2ClH/c1-21-12-13-24-26(34-21)10-5-11-28(24)38-18-16-37(17-19-38)15-14-22-6-4-7-23(20-22)35-29(39)36-27-9-3-2-8-25(27)30(31,32)33;;/h2-13,20H,14-19H2,1H3,(H2,35,36,39);2*1H
• InChIKey: CPQAIFUCMRZHPM-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride?

The IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride (CID 57478314) is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride.

What is the SMILES notation for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride?

The canonical SMILES for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5C(F)(F)F)c4)CC3)cccc2n1.Cl.Cl.

What is the InChIKey of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride?

The InChIKey is CPQAIFUCMRZHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O.2ClH/c1-21-12-13-24-26(34-21)10-5-11-28(24)38-18-16-37(17-19-38)15-14-22-6-4-7-23(20-22)35-29(39)36-27-9-3-2-8-25(27)30(31,32)33;;/h2-13,20H,14-19H2,1H3,(H2,35,36,39);2*1H.

What are the key properties of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride?

1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride has a molecular weight of 606.52 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride is sourced from PubChem (CID 57478314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).