5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid

C22H22ClFN2O3 — CID 10432086

IUPAC5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H22ClFN2O3/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22(28)29/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29)/b9-5+/t15-/m1/s1
InChIKeyCPSGOSKGUBWDKR-FUVBFXSKSA-N
MW416.88 g/mol
LogP3.92
Rot. Bonds5

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

5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10432086) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID10432086
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H22ClFN2O3/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22(28)29/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29)/b9-5+/t15-/m1/s1
InChIKeyCPSGOSKGUBWDKR-FUVBFXSKSA-N
XLogP3.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid (CID 10432086) is 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is CPSGOSKGUBWDKR-FUVBFXSKSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22(28)29/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,29)/b9-5+/t15-/m1/s1.
What are the key properties of 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 416.88 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10432086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).