[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea

C22H23ClF2N4O2 — CID 68535141

IUPAC[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(F)c(Cl)cc1NC(N)=O
InChIInChI=1S/C22H23ClF2N4O2/c1-14-12-28(13-15-2-5-17(24)6-3-15)8-9-29(14)21(30)7-4-16-10-19(25)18(23)11-20(16)27-22(26)31/h2-7,10-11,14H,8-9,12-13H2,1H3,(H3,26,27,31)
InChIKeyVDBBMZZUTKNSFN-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.85
Rot. Bonds5

About [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea

[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 68535141) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
PubChem CID68535141
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC Name[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(F)c(Cl)cc1NC(N)=O
InChIInChI=1S/C22H23ClF2N4O2/c1-14-12-28(13-15-2-5-17(24)6-3-15)8-9-29(14)21(30)7-4-16-10-19(25)18(23)11-20(16)27-22(26)31/h2-7,10-11,14H,8-9,12-13H2,1H3,(H3,26,27,31)
InChIKeyVDBBMZZUTKNSFN-UHFFFAOYSA-N
XLogP3.85
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (CID 68535141) is [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(F)c(Cl)cc1NC(N)=O.
What is the InChIKey of [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is VDBBMZZUTKNSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-14-12-28(13-15-2-5-17(24)6-3-15)8-9-29(14)21(30)7-4-16-10-19(25)18(23)11-20(16)27-22(26)31/h2-7,10-11,14H,8-9,12-13H2,1H3,(H3,26,27,31).
What are the key properties of [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
[5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 448.90 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-fluoro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 68535141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).