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

C21H22ClFN4O2 — CID 10002002

IUPAC[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN4O2/c22-17-5-3-16(19(13-17)25-21(24)29)4-8-20(28)27-11-9-26(10-12-27)14-15-1-6-18(23)7-2-15/h1-8,13H,9-12,14H2,(H3,24,25,29)/b8-4+
InChIKeyBZEZCSINMFCJHB-XBXARRHUSA-N
MW416.88 g/mol
LogP3.33
Rot. Bonds5

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

[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 10002002) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
PubChem CID10002002
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN4O2/c22-17-5-3-16(19(13-17)25-21(24)29)4-8-20(28)27-11-9-26(10-12-27)14-15-1-6-18(23)7-2-15/h1-8,13H,9-12,14H2,(H3,24,25,29)/b8-4+
InChIKeyBZEZCSINMFCJHB-XBXARRHUSA-N
XLogP3.33
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.33
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-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (CID 10002002) is [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is NC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is BZEZCSINMFCJHB-XBXARRHUSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c22-17-5-3-16(19(13-17)25-21(24)29)4-8-20(28)27-11-9-26(10-12-27)14-15-1-6-18(23)7-2-15/h1-8,13H,9-12,14H2,(H3,24,25,29)/b8-4+.
What are the key properties of [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 416.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 10002002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).