[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea

C23H26ClFN4O2 — CID 68537909

IUPAC[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESC[C@@H]1CN(C(=O)C=Cc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H26ClFN4O2/c1-15-13-29(16(2)12-28(15)14-17-3-8-20(25)9-4-17)22(30)10-6-18-5-7-19(24)11-21(18)27-23(26)31/h3-11,15-16H,12-14H2,1-2H3,(H3,26,27,31)/t15-,16+/m1/s1
InChIKeySOQTZVDCTDWUPS-CVEARBPZSA-N
MW444.94 g/mol
LogP4.10
Rot. Bonds5

About [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea

[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 68537909) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
PubChem CID68537909
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
SMILESC[C@@H]1CN(C(=O)C=Cc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H26ClFN4O2/c1-15-13-29(16(2)12-28(15)14-17-3-8-20(25)9-4-17)22(30)10-6-18-5-7-19(24)11-21(18)27-23(26)31/h3-11,15-16H,12-14H2,1-2H3,(H3,26,27,31)/t15-,16+/m1/s1
InChIKeySOQTZVDCTDWUPS-CVEARBPZSA-N
XLogP4.10
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.10
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-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea (CID 68537909) is [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is C[C@@H]1CN(C(=O)C=Cc2ccc(Cl)cc2NC(N)=O)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is SOQTZVDCTDWUPS-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-15-13-29(16(2)12-28(15)14-17-3-8-20(25)9-4-17)22(30)10-6-18-5-7-19(24)11-21(18)27-23(26)31/h3-11,15-16H,12-14H2,1-2H3,(H3,26,27,31)/t15-,16+/m1/s1.
What are the key properties of [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea?
[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 444.94 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 68537909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).