N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide

C23H20ClFN4O3 — CID 161382976

IUPACN-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide
SMILESCC(=O)N(Cc1ccc(F)c(Cl)c1)C(=Nc1cccc(=O)[nH]1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20ClFN4O3/c1-14-6-9-17(10-7-14)22(32)28-23(27-20-4-3-5-21(31)26-20)29(15(2)30)13-16-8-11-19(25)18(24)12-16/h3-12H,13H2,1-2H3,(H2,26,27,28,31,32)
InChIKeyYNWRKKFFWUUHML-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.94
Rot. Bonds4

About N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide

N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide (PubChem CID 161382976) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide
PubChem CID161382976
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC NameN-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide
SMILESCC(=O)N(Cc1ccc(F)c(Cl)c1)C(=Nc1cccc(=O)[nH]1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20ClFN4O3/c1-14-6-9-17(10-7-14)22(32)28-23(27-20-4-3-5-21(31)26-20)29(15(2)30)13-16-8-11-19(25)18(24)12-16/h3-12H,13H2,1-2H3,(H2,26,27,28,31,32)
InChIKeyYNWRKKFFWUUHML-UHFFFAOYSA-N
XLogP3.94
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62537954
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019966
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 46921250
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939

Frequently Asked Questions

What is the IUPAC name of N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide (CID 161382976) is N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide is CC(=O)N(Cc1ccc(F)c(Cl)c1)C(=Nc1cccc(=O)[nH]1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is YNWRKKFFWUUHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-14-6-9-17(10-7-14)22(32)28-23(27-20-4-3-5-21(31)26-20)29(15(2)30)13-16-8-11-19(25)18(24)12-16/h3-12H,13H2,1-2H3,(H2,26,27,28,31,32).
What are the key properties of N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide?
N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide has a molecular weight of 454.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 161382976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).