2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane

C25H22Cl2FN3O2 — CID 158382670

IUPAC2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1
InChIInChI=1S/C24H18Cl2FN3O2.CH4/c25-16-4-6-18(7-5-16)29-24(32)20-13-17(26)3-1-14(20)12-22(31)19-8-2-15(11-21(19)27)23(28)30-9-10-30;/h1-8,11,13,28H,9-10,12H2,(H,29,32);1H4/b28-23-;
InChIKeyGVZHZUBXBNUPRG-MCOPDZHSSA-N
MW486.37 g/mol
LogP6.09
Rot. Bonds6

About 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane (PubChem CID 158382670) has the molecular formula C25H22Cl2FN3O2 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane.

Molecular Properties

Compound Name2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane
PubChem CID158382670
Molecular FormulaC25H22Cl2FN3O2
Molecular Weight486.37 g/mol
Exact Mass485.11
IUPAC Name2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1
InChIInChI=1S/C24H18Cl2FN3O2.CH4/c25-16-4-6-18(7-5-16)29-24(32)20-13-17(26)3-1-14(20)12-22(31)19-8-2-15(11-21(19)27)23(28)30-9-10-30;/h1-8,11,13,28H,9-10,12H2,(H,29,32);1H4/b28-23-;
InChIKeyGVZHZUBXBNUPRG-MCOPDZHSSA-N
XLogP6.09
TPSA73.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
CID 147923757
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
CID 159611995
5-chloro-N-(4-chlorophenyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158539100
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
CID 158673268
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
4-(aziridine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 158509386
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane?
The IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane (CID 158382670) is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane.
What is the SMILES notation for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane?
The canonical SMILES for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane is C.[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1.
What is the InChIKey of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane?
The InChIKey is GVZHZUBXBNUPRG-MCOPDZHSSA-N. The full InChI is InChI=1S/C24H18Cl2FN3O2.CH4/c25-16-4-6-18(7-5-16)29-24(32)20-13-17(26)3-1-14(20)12-22(31)19-8-2-15(11-21(19)27)23(28)30-9-10-30;/h1-8,11,13,28H,9-10,12H2,(H,29,32);1H4/b28-23-;.
What are the key properties of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane?
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane has a molecular weight of 486.37 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane is sourced from PubChem (CID 158382670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).