1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

C30H30ClF5N4O3 — CID 22263643

IUPAC1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)Nc2c(F)cccc2C(F)(F)F)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H30ClF5N4O3/c1-18-15-40(19(2)14-39(18)16-20-6-9-23(32)10-7-20)27(41)17-43-26-11-8-22(31)12-21(26)13-37-29(42)38-28-24(30(34,35)36)4-3-5-25(28)33/h3-12,18-19H,13-17H2,1-2H3,(H2,37,38,42)
InChIKeyMFJBMNFCSJUQCG-UHFFFAOYSA-N
MW625.04 g/mol
LogP6.46
Rot. Bonds8

About 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (PubChem CID 22263643) 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]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
PubChem CID22263643
Molecular FormulaC30H30ClF5N4O3
Molecular Weight625.04 g/mol
Exact Mass624.19
IUPAC Name1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)Nc2c(F)cccc2C(F)(F)F)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H30ClF5N4O3/c1-18-15-40(19(2)14-39(18)16-20-6-9-23(32)10-7-20)27(41)17-43-26-11-8-22(31)12-21(26)13-37-29(42)38-28-24(30(34,35)36)4-3-5-25(28)33/h3-12,18-19H,13-17H2,1-2H3,(H2,37,38,42)
InChIKeyMFJBMNFCSJUQCG-UHFFFAOYSA-N
XLogP6.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea with MolForge

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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]-3-[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]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (CID 22263643) is 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[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]-3-[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]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea is CC1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)Nc2c(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]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The InChIKey is MFJBMNFCSJUQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF5N4O3/c1-18-15-40(19(2)14-39(18)16-20-6-9-23(32)10-7-20)27(41)17-43-26-11-8-22(31)12-21(26)13-37-29(42)38-28-24(30(34,35)36)4-3-5-25(28)33/h3-12,18-19H,13-17H2,1-2H3,(H2,37,38,42).
What are the key properties of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 625.04 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 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]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22263643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).