1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea

C30H30ClF5N4O3 — CID 142644965

About 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea

1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea (PubChem CID 142644965) has the molecular formula C30H30ClF5N4O3 and a molecular weight of 625.04 g/mol. Its IUPAC name is 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea
• PubChem CID: 142644965
• Molecular Formula: C30H30ClF5N4O3
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.19
• IUPAC Name: 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea
• SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2CN(C(N)=O)c2c(F)cccc2C(F)(F)F)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H30ClF5N4O3/c1-18-14-39(19(2)13-38(18)15-20-6-9-23(32)10-7-20)27(41)17-43-26-11-8-22(31)12-21(26)16-40(29(37)42)28-24(30(34,35)36)4-3-5-25(28)33/h3-12,18-19H,13-17H2,1-2H3,(H2,37,42)
• InChIKey: RNDIBPDDFRSQJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea (CID 142644965) is 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea is CC1CN(C(=O)COc2ccc(Cl)cc2CN(C(N)=O)c2c(F)cccc2C(F)(F)F)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea?

The InChIKey is RNDIBPDDFRSQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF5N4O3/c1-18-14-39(19(2)13-38(18)15-20-6-9-23(32)10-7-20)27(41)17-43-26-11-8-22(31)12-21(26)16-40(29(37)42)28-24(30(34,35)36)4-3-5-25(28)33/h3-12,18-19H,13-17H2,1-2H3,(H2,37,42).

What are the key properties of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea?

1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 625.04 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-1-[2-fluoro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).