4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide

C21H17FN4O2 — CID 67494450

IUPAC4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C=Cc1cncnc1
InChIInChI=1S/C21H17FN4O2/c1-14-2-8-18(25-21(28)16-4-6-17(22)7-5-16)10-19(14)26-20(27)9-3-15-11-23-13-24-12-15/h2-13H,1H3,(H,25,28)(H,26,27)
InChIKeyXMVGJYGFYUAEPK-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.83
Rot. Bonds5

About 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide

4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide (PubChem CID 67494450) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
PubChem CID67494450
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C=Cc1cncnc1
InChIInChI=1S/C21H17FN4O2/c1-14-2-8-18(25-21(28)16-4-6-17(22)7-5-16)10-19(14)26-20(27)9-3-15-11-23-13-24-12-15/h2-13H,1H3,(H,25,28)(H,26,27)
InChIKeyXMVGJYGFYUAEPK-UHFFFAOYSA-N
XLogP3.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.83
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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Related Compounds

N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 75282030
(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
N-(4-fluorophenyl)-4-methylbenzamide;3-pyrimidin-5-ylprop-2-enamide
CID 174654358
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
N-(5-acetamido-2-methylphenyl)-4-fluorobenzamide
CID 60764705
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
3-amino-N-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylphenyl]propanamide
CID 82034725
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494435

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide (CID 67494450) is 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C=Cc1cncnc1.
What is the InChIKey of 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide?
The InChIKey is XMVGJYGFYUAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-14-2-8-18(25-21(28)16-4-6-17(22)7-5-16)10-19(14)26-20(27)9-3-15-11-23-13-24-12-15/h2-13H,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide?
4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide has a molecular weight of 376.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide is sourced from PubChem (CID 67494450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).