3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate

C23H19ClF3N3O5S — CID 155125685

IUPAC3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C(/C=C/c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(Cl)c[nH+]1
InChIInChI=1S/C22H15ClF3N3O2.CH4O3S/c23-17-8-9-19(27-13-17)29-20(30)10-7-14-3-1-4-15(11-14)21(31)28-18-6-2-5-16(12-18)22(24,25)26;1-5(2,3)4/h1-13H,(H,28,31)(H,27,29,30);1H3,(H,2,3,4)/b10-7+;
InChIKeyQJGYZMZOHYUAAU-HCUGZAAXSA-N
MW541.94 g/mol
LogP4.24
Rot. Bonds5

About 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate

3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate (PubChem CID 155125685) has the molecular formula C23H19ClF3N3O5S and a molecular weight of 541.94 g/mol. Its IUPAC name is 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate.

Molecular Properties

Compound Name3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
PubChem CID155125685
Molecular FormulaC23H19ClF3N3O5S
Molecular Weight541.94 g/mol
Exact Mass541.07
IUPAC Name3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C(/C=C/c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(Cl)c[nH+]1
InChIInChI=1S/C22H15ClF3N3O2.CH4O3S/c23-17-8-9-19(27-13-17)29-20(30)10-7-14-3-1-4-15(11-14)21(31)28-18-6-2-5-16(12-18)22(24,25)26;1-5(2,3)4/h1-13H,(H,28,31)(H,27,29,30);1H3,(H,2,3,4)/b10-7+;
InChIKeyQJGYZMZOHYUAAU-HCUGZAAXSA-N
XLogP4.24
TPSA129.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.94
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125535
3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125539
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3482582
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
3-[[3-(trifluoromethyl)phenyl]carbamoyl]benzenesulfonyl chloride
CID 16788394
(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate?
The IUPAC name of 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate (CID 155125685) is 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate.
What is the SMILES notation for 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate?
The canonical SMILES for 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate is CS(=O)(=O)[O-].O=C(/C=C/c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(Cl)c[nH+]1.
What is the InChIKey of 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate?
The InChIKey is QJGYZMZOHYUAAU-HCUGZAAXSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2.CH4O3S/c23-17-8-9-19(27-13-17)29-20(30)10-7-14-3-1-4-15(11-14)21(31)28-18-6-2-5-16(12-18)22(24,25)26;1-5(2,3)4/h1-13H,(H,28,31)(H,27,29,30);1H3,(H,2,3,4)/b10-7+;.
What are the key properties of 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate?
3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate has a molecular weight of 541.94 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate is sourced from PubChem (CID 155125685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).