N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide

C26H25ClFN3O2 — CID 154857121

IUPACN-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C
InChIInChI=1S/C26H25ClFN3O2/c1-3-24(32)31(17-20-7-4-8-21(27)14-20)25(23-16-29-12-10-18(23)2)26(33)30-13-11-19-6-5-9-22(28)15-19/h3-10,12,14-16,25H,1,11,13,17H2,2H3,(H,30,33)
InChIKeyKDYIZRYIYCWRRO-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.80
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide

N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide (PubChem CID 154857121) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide
PubChem CID154857121
Molecular FormulaC26H25ClFN3O2
Molecular Weight465.96 g/mol
Exact Mass465.16
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C
InChIInChI=1S/C26H25ClFN3O2/c1-3-24(32)31(17-20-7-4-8-21(27)14-20)25(23-16-29-12-10-18(23)2)26(33)30-13-11-19-6-5-9-22(28)15-19/h3-10,12,14-16,25H,1,11,13,17H2,2H3,(H,30,33)
InChIKeyKDYIZRYIYCWRRO-UHFFFAOYSA-N
XLogP4.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.80
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 N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide (CID 154857121) is N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide is C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
The InChIKey is KDYIZRYIYCWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c1-3-24(32)31(17-20-7-4-8-21(27)14-20)25(23-16-29-12-10-18(23)2)26(33)30-13-11-19-6-5-9-22(28)15-19/h3-10,12,14-16,25H,1,11,13,17H2,2H3,(H,30,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide?
N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide has a molecular weight of 465.96 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).