N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide

C23H20FN3O2 — CID 7454298

IUPACN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H20FN3O2/c1-16-2-6-19(7-3-16)22(28)27-21(14-17-4-8-20(24)9-5-17)23(29)26-15-18-10-12-25-13-11-18/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyVBBVHGKJOPKBIR-STZFKDTASA-N
MW389.43 g/mol
LogP3.62
Rot. Bonds6

About N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 7454298) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
PubChem CID7454298
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H20FN3O2/c1-16-2-6-19(7-3-16)22(28)27-21(14-17-4-8-20(24)9-5-17)23(29)26-15-18-10-12-25-13-11-18/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyVBBVHGKJOPKBIR-STZFKDTASA-N
XLogP3.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (CID 7454298) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is VBBVHGKJOPKBIR-STZFKDTASA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-16-2-6-19(7-3-16)22(28)27-21(14-17-4-8-20(24)9-5-17)23(29)26-15-18-10-12-25-13-11-18/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 7454298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).