3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

C20H13F5N4O2 — CID 137101591

IUPAC3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESO=C(NC(=Nc1cccc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F5N4O2/c21-14-8-7-11(9-15(14)22)18(31)29-19(28-16-5-2-6-17(30)27-16)26-13-4-1-3-12(10-13)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31)
InChIKeyJOOQKJLJDXMZGU-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.20
Rot. Bonds3

About 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (PubChem CID 137101591) has the molecular formula C20H13F5N4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
PubChem CID137101591
Molecular FormulaC20H13F5N4O2
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESO=C(NC(=Nc1cccc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F5N4O2/c21-14-8-7-11(9-15(14)22)18(31)29-19(28-16-5-2-6-17(30)27-16)26-13-4-1-3-12(10-13)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31)
InChIKeyJOOQKJLJDXMZGU-UHFFFAOYSA-N
XLogP4.20
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.20
H-Bond Donors ≤ 53
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

N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
CID 158605809
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
2-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698735
3,4-difluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034784
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (CID 137101591) is 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is O=C(NC(=Nc1cccc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The InChIKey is JOOQKJLJDXMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O2/c21-14-8-7-11(9-15(14)22)18(31)29-19(28-16-5-2-6-17(30)27-16)26-13-4-1-3-12(10-13)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31).
What are the key properties of 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide has a molecular weight of 436.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 137101591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).