N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide

C20H13ClF4N4O2 — CID 137141235

IUPACN-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(=Nc1cccc(=O)[nH]1)Nc1cc(F)cc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF4N4O2/c21-13-8-14(22)10-15(9-13)26-19(28-16-5-2-6-17(30)27-16)29-18(31)11-3-1-4-12(7-11)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31)
InChIKeyGIODCCDGFHETNJ-UHFFFAOYSA-N
MW452.80 g/mol
LogP4.72
Rot. Bonds3

About N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide

N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide (PubChem CID 137141235) has the molecular formula C20H13ClF4N4O2 and a molecular weight of 452.80 g/mol. Its IUPAC name is N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
PubChem CID137141235
Molecular FormulaC20H13ClF4N4O2
Molecular Weight452.80 g/mol
Exact Mass452.07
IUPAC NameN-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(=Nc1cccc(=O)[nH]1)Nc1cc(F)cc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF4N4O2/c21-13-8-14(22)10-15(9-13)26-19(28-16-5-2-6-17(30)27-16)29-18(31)11-3-1-4-12(7-11)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31)
InChIKeyGIODCCDGFHETNJ-UHFFFAOYSA-N
XLogP4.72
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 54.72
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

3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 137098324
N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 160534889
N-(3-chloro-5-fluorophenyl)-3-hydroxybenzamide
CID 107366818
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
CID 158605809
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
N-[N-(5-hydroxy-3-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 141343912
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42765964
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide (CID 137141235) is N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide is O=C(NC(=Nc1cccc(=O)[nH]1)Nc1cc(F)cc(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GIODCCDGFHETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O2/c21-13-8-14(22)10-15(9-13)26-19(28-16-5-2-6-17(30)27-16)29-18(31)11-3-1-4-12(7-11)20(23,24)25/h1-10H,(H3,26,27,28,29,30,31).
What are the key properties of N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide?
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.80 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137141235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).