(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide

C23H24ClFN2O3 — CID 10274336

IUPAC(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24ClFN2O3/c24-19-4-7-21(28)18(15-19)3-8-22(29)26-11-14-27-12-9-17(10-13-27)23(30)16-1-5-20(25)6-2-16/h1-8,15,17,28H,9-14H2,(H,26,29)/b8-3+
InChIKeyAHFKJNYLINPTIM-FPYGCLRLSA-N
MW430.91 g/mol
LogP3.91
Rot. Bonds7

About (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide

(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide (PubChem CID 10274336) has the molecular formula C23H24ClFN2O3 and a molecular weight of 430.91 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide
PubChem CID10274336
Molecular FormulaC23H24ClFN2O3
Molecular Weight430.91 g/mol
Exact Mass430.15
IUPAC Name(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24ClFN2O3/c24-19-4-7-21(28)18(15-19)3-8-22(29)26-11-14-27-12-9-17(10-13-27)23(30)16-1-5-20(25)6-2-16/h1-8,15,17,28H,9-14H2,(H,26,29)/b8-3+
InChIKeyAHFKJNYLINPTIM-FPYGCLRLSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide (CID 10274336) is (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide?
The InChIKey is AHFKJNYLINPTIM-FPYGCLRLSA-N. The full InChI is InChI=1S/C23H24ClFN2O3/c24-19-4-7-21(28)18(15-19)3-8-22(29)26-11-14-27-12-9-17(10-13-27)23(30)16-1-5-20(25)6-2-16/h1-8,15,17,28H,9-14H2,(H,26,29)/b8-3+.
What are the key properties of (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide?
(E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 430.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 10274336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).