1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea

C33H34ClF3N6O5S — CID 11181678

About 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea

1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea (PubChem CID 11181678) has the molecular formula C33H34ClF3N6O5S and a molecular weight of 719.19 g/mol. Its IUPAC name is 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea.

Molecular Properties

• Compound Name: 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea
• PubChem CID: 11181678
• Molecular Formula: C33H34ClF3N6O5S
• Molecular Weight: 719.19 g/mol
• Exact Mass: 718.20
• IUPAC Name: 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea
• SMILES: COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)N(CCNc1cc(C)nc2ccc(Cl)cc12)S(C)(=O)=O
• InChI: InChI=1S/C33H34ClF3N6O5S/c1-21-17-29(26-20-24(34)8-10-27(26)39-21)38-11-12-43(49(3,46)47)32(45)40-28-9-7-22(18-30(28)48-2)31(44)42-15-13-41(14-16-42)25-6-4-5-23(19-25)33(35,36)37/h4-10,17-20H,11-16H2,1-3H3,(H,38,39)(H,40,45)
• InChIKey: CBLLOSZJUTZAGT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.19
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea?

The IUPAC name of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea (CID 11181678) is 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea.

What is the SMILES notation for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea?

The canonical SMILES for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea is COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)N(CCNc1cc(C)nc2ccc(Cl)cc12)S(C)(=O)=O.

What is the InChIKey of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea?

The InChIKey is CBLLOSZJUTZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N6O5S/c1-21-17-29(26-20-24(34)8-10-27(26)39-21)38-11-12-43(49(3,46)47)32(45)40-28-9-7-22(18-30(28)48-2)31(44)42-15-13-41(14-16-42)25-6-4-5-23(19-25)33(35,36)37/h4-10,17-20H,11-16H2,1-3H3,(H,38,39)(H,40,45).

What are the key properties of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea?

1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea has a molecular weight of 719.19 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea is sourced from PubChem (CID 11181678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).