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

C22H18FN3O2 — CID 2891645

IUPACN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccncc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18FN3O2/c23-19-8-6-16(7-9-19)14-20(26-21(27)18-4-2-1-3-5-18)22(28)25-15-17-10-12-24-13-11-17/h1-14H,15H2,(H,25,28)(H,26,27)/b20-14-
InChIKeyAEQWYPHXPYEIKB-ZHZULCJRSA-N
MW375.40 g/mol
LogP3.31
Rot. Bonds6

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

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 2891645) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID2891645
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccncc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18FN3O2/c23-19-8-6-16(7-9-19)14-20(26-21(27)18-4-2-1-3-5-18)22(28)25-15-17-10-12-24-13-11-17/h1-14H,15H2,(H,25,28)(H,26,27)/b20-14-
InChIKeyAEQWYPHXPYEIKB-ZHZULCJRSA-N
XLogP3.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.31
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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Related Compounds

N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 155299241
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
4-methyl-N-[(Z)-3-oxo-1-(3-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891594

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]benzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (CID 2891645) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1ccncc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is AEQWYPHXPYEIKB-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H18FN3O2/c23-19-8-6-16(7-9-19)14-20(26-21(27)18-4-2-1-3-5-18)22(28)25-15-17-10-12-24-13-11-17/h1-14H,15H2,(H,25,28)(H,26,27)/b20-14-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 375.40 g/mol, XLogP of 3.31, 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]benzamide is sourced from PubChem (CID 2891645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).