4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

C21H15ClF3N3O2 — CID 158605809

IUPAC4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cccc(=O)[nH]1)=N/c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2/c22-15-9-7-13(8-10-15)20(30)28-18(12-17-5-2-6-19(29)27-17)26-16-4-1-3-14(11-16)21(23,24)25/h1-11H,12H2,(H,27,29)(H,26,28,30)
InChIKeyHWFAEVVQIIVXRL-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.75
Rot. Bonds4

About 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (PubChem CID 158605809) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
PubChem CID158605809
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cccc(=O)[nH]1)=N/c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2/c22-15-9-7-13(8-10-15)20(30)28-18(12-17-5-2-6-19(29)27-17)26-16-4-1-3-14(11-16)21(23,24)25/h1-11H,12H2,(H,27,29)(H,26,28,30)
InChIKeyHWFAEVVQIIVXRL-UHFFFAOYSA-N
XLogP4.75
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528999
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118529007
N-[C-[(1-methylcyclobutyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 149080870
4-chloro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2992727
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
2-[(4-chlorobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90011775

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (CID 158605809) is 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is O=C(N/C(Cc1cccc(=O)[nH]1)=N/c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The InChIKey is HWFAEVVQIIVXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-15-9-7-13(8-10-15)20(30)28-18(12-17-5-2-6-19(29)27-17)26-16-4-1-3-14(11-16)21(23,24)25/h1-11H,12H2,(H,27,29)(H,26,28,30).
What are the key properties of 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide has a molecular weight of 433.82 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is sourced from PubChem (CID 158605809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).