N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide

C23H19ClFN3O2 — CID 4087399

IUPACN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESCC(=NNC(=O)Cc1ccc(Cl)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H19ClFN3O2/c1-15(27-28-22(29)12-16-8-10-19(24)11-9-16)17-4-3-7-21(14-17)26-23(30)18-5-2-6-20(25)13-18/h2-11,13-14H,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyCIJMEXLQBXOJBR-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.81
Rot. Bonds6

About N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide

N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (PubChem CID 4087399) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
PubChem CID4087399
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC NameN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESCC(=NNC(=O)Cc1ccc(Cl)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H19ClFN3O2/c1-15(27-28-22(29)12-16-8-10-19(24)11-9-16)17-4-3-7-21(14-17)26-23(30)18-5-2-6-20(25)13-18/h2-11,13-14H,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyCIJMEXLQBXOJBR-UHFFFAOYSA-N
XLogP4.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide
CID 1004969
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6022276
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-fluorobenzamide
CID 6146725
3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
CID 126147743
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
3,4-dichloro-N-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 3531180
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 6006651
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 1234677

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (CID 4087399) is N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is CC(=NNC(=O)Cc1ccc(Cl)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The InChIKey is CIJMEXLQBXOJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-15(27-28-22(29)12-16-8-10-19(24)11-9-16)17-4-3-7-21(14-17)26-23(30)18-5-2-6-20(25)13-18/h2-11,13-14H,12H2,1H3,(H,26,30)(H,28,29).
What are the key properties of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide has a molecular weight of 423.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 4087399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).