methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

C24H25ClFNO4 — CID 162624723

IUPACmethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
InChIKeyOJDSGFRNRSWSOM-STZFKDTASA-N
MW445.92 g/mol
LogP4.49
Rot. Bonds7

About methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162624723) has the molecular formula C24H25ClFNO4 and a molecular weight of 445.92 g/mol. Its IUPAC name is methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162624723
Molecular FormulaC24H25ClFNO4
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Namemethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
InChIKeyOJDSGFRNRSWSOM-STZFKDTASA-N
XLogP4.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162624723) is methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1.
What is the InChIKey of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is OJDSGFRNRSWSOM-STZFKDTASA-N. The full InChI is InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-.
What are the key properties of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 445.92 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).