1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

C35H34ClF2N5O — CID 142758534

About 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (PubChem CID 142758534) has the molecular formula C35H34ClF2N5O and a molecular weight of 614.14 g/mol. Its IUPAC name is 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
• PubChem CID: 142758534
• Molecular Formula: C35H34ClF2N5O
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc(N(C(=O)Nc5ccc(F)cc5)c5ccc(F)cc5)c4)CC3)cccc2n1.Cl
• InChI: InChI=1S/C35H33F2N5O.ClH/c1-25-8-17-32-33(38-25)6-3-7-34(32)41-22-20-40(21-23-41)19-18-26-4-2-5-31(24-26)42(30-15-11-28(37)12-16-30)35(43)39-29-13-9-27(36)10-14-29;/h2-17,24H,18-23H2,1H3,(H,39,43);1H
• InChIKey: FQCIVOLHMBGETE-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (CID 142758534) is 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.

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

The canonical SMILES for 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(N(C(=O)Nc5ccc(F)cc5)c5ccc(F)cc5)c4)CC3)cccc2n1.Cl.

What is the InChIKey of 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?

The InChIKey is FQCIVOLHMBGETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O.ClH/c1-25-8-17-32-33(38-25)6-3-7-34(32)41-22-20-40(21-23-41)19-18-26-4-2-5-31(24-26)42(30-15-11-28(37)12-16-30)35(43)39-29-13-9-27(36)10-14-29;/h2-17,24H,18-23H2,1H3,(H,39,43);1H.

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

1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride has a molecular weight of 614.14 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 142758534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).