N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide

C20H19ClF3N3O — CID 67967099

IUPACN-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\C1CCCCC1)Nc1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19ClF3N3O/c21-13-9-14(22)11-16(10-13)26-20(25-15-4-2-1-3-5-15)27-19(28)12-6-7-17(23)18(24)8-12/h6-11,15H,1-5H2,(H2,25,26,27,28)
InChIKeyIZYSACTZOWOZFA-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.29
Rot. Bonds3

About N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide

N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide (PubChem CID 67967099) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
PubChem CID67967099
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC NameN-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\C1CCCCC1)Nc1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19ClF3N3O/c21-13-9-14(22)11-16(10-13)26-20(25-15-4-2-1-3-5-15)27-19(28)12-6-7-17(23)18(24)8-12/h6-11,15H,1-5H2,(H2,25,26,27,28)
InChIKeyIZYSACTZOWOZFA-UHFFFAOYSA-N
XLogP5.29
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
CID 67966965
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 160534889
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium
CID 123259420
4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
CID 57382980

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide (CID 67967099) is N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide is O=C(N/C(=N\C1CCCCC1)Nc1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is IZYSACTZOWOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c21-13-9-14(22)11-16(10-13)26-20(25-15-4-2-1-3-5-15)27-19(28)12-6-7-17(23)18(24)8-12/h6-11,15H,1-5H2,(H2,25,26,27,28).
What are the key properties of N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide?
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 409.84 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 67967099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).