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

C24H28ClFN4O3 — CID 10073624

IUPAC[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(N)=O)cc1Cl
InChIInChI=1S/C24H28ClFN4O3/c1-3-33-22-12-18(21(13-20(22)25)28-24(27)32)6-9-23(31)30-11-10-29(14-16(30)2)15-17-4-7-19(26)8-5-17/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H3,27,28,32)/b9-6+/t16-/m1/s1
InChIKeyNWPBAXBCNUZTJE-YXMGTMDOSA-N
MW474.96 g/mol
LogP4.11
Rot. Bonds7

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

[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 10073624) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
PubChem CID10073624
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(N)=O)cc1Cl
InChIInChI=1S/C24H28ClFN4O3/c1-3-33-22-12-18(21(13-20(22)25)28-24(27)32)6-9-23(31)30-11-10-29(14-16(30)2)15-17-4-7-19(26)8-5-17/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H3,27,28,32)/b9-6+/t16-/m1/s1
InChIKeyNWPBAXBCNUZTJE-YXMGTMDOSA-N
XLogP4.11
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (CID 10073624) is [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(N)=O)cc1Cl.
What is the InChIKey of [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is NWPBAXBCNUZTJE-YXMGTMDOSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-3-33-22-12-18(21(13-20(22)25)28-24(27)32)6-9-23(31)30-11-10-29(14-16(30)2)15-17-4-7-19(26)8-5-17/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H3,27,28,32)/b9-6+/t16-/m1/s1.
What are the key properties of [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 474.96 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 10073624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).