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

C23H26ClFN4O4 — CID 10073723

IUPAC[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c(NC(N)=O)cc1Cl
InChIInChI=1S/C23H26ClFN4O4/c1-33-21-10-16(20(11-19(21)24)27-23(26)32)4-7-22(31)29-9-8-28(13-18(29)14-30)12-15-2-5-17(25)6-3-15/h2-7,10-11,18,30H,8-9,12-14H2,1H3,(H3,26,27,32)/b7-4+/t18-/m0/s1
InChIKeyMSBZLJODPCVFKE-UKTKYZJWSA-N
MW476.94 g/mol
LogP2.70
Rot. Bonds7

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

[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea (PubChem CID 10073723) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
PubChem CID10073723
Molecular FormulaC23H26ClFN4O4
Molecular Weight476.94 g/mol
Exact Mass476.16
IUPAC Name[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c(NC(N)=O)cc1Cl
InChIInChI=1S/C23H26ClFN4O4/c1-33-21-10-16(20(11-19(21)24)27-23(26)32)4-7-22(31)29-9-8-28(13-18(29)14-30)12-15-2-5-17(25)6-3-15/h2-7,10-11,18,30H,8-9,12-14H2,1H3,(H3,26,27,32)/b7-4+/t18-/m0/s1
InChIKeyMSBZLJODPCVFKE-UKTKYZJWSA-N
XLogP2.70
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?
The IUPAC name of [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea (CID 10073723) is [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea.
What is the SMILES notation for [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?
The canonical SMILES for [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c(NC(N)=O)cc1Cl.
What is the InChIKey of [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?
The InChIKey is MSBZLJODPCVFKE-UKTKYZJWSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c1-33-21-10-16(20(11-19(21)24)27-23(26)32)4-7-22(31)29-9-8-28(13-18(29)14-30)12-15-2-5-17(25)6-3-15/h2-7,10-11,18,30H,8-9,12-14H2,1H3,(H3,26,27,32)/b7-4+/t18-/m0/s1.
What are the key properties of [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?
[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea has a molecular weight of 476.94 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea is sourced from PubChem (CID 10073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).