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

C70H55Cl3F6N12O6 — CID 158509386

IUPAC4-(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
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1
InChIInChI=1S/C24H19ClF2N4O2.C23H17ClF2N4O2.C23H19ClF2N4O2/c1-31-11-10-28-22(31)14-2-8-18(20(27)12-14)23(32)30-21-9-5-16(26)13-19(21)24(33)29-17-6-3-15(25)4-7-17;24-14-2-5-16(6-3-14)28-23(32)18-12-15(25)4-8-20(18)29-22(31)17-7-1-13(11-19(17)26)21(27)30-9-10-30;1-30(2)21(27)13-3-9-17(19(26)11-13)22(31)29-20-10-6-15(25)12-18(20)23(32)28-16-7-4-14(24)5-8-16/h2-9,12-13H,10-11H2,1H3,(H,29,33)(H,30,32);1-8,11-12,27H,9-10H2,(H,28,32)(H,29,31);3-12,27H,1-2H3,(H,28,32)(H,29,31)/b;2*27-21-
InChIKeyHKVZZCLCFLVURW-AXCXPWSGSA-N
MW1380.63 g/mol
LogP14.59
Rot. Bonds15

About 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

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 (PubChem CID 158509386) has the molecular formula C70H55Cl3F6N12O6 and a molecular weight of 1380.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158509386
Molecular FormulaC70H55Cl3F6N12O6
Molecular Weight1380.63 g/mol
Exact Mass1378.33
IUPAC Name4-(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
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1
InChIInChI=1S/C24H19ClF2N4O2.C23H17ClF2N4O2.C23H19ClF2N4O2/c1-31-11-10-28-22(31)14-2-8-18(20(27)12-14)23(32)30-21-9-5-16(26)13-19(21)24(33)29-17-6-3-15(25)4-7-17;24-14-2-5-16(6-3-14)28-23(32)18-12-15(25)4-8-20(18)29-22(31)17-7-1-13(11-19(17)26)21(27)30-9-10-30;1-30(2)21(27)13-3-9-17(19(26)11-13)22(31)29-20-10-6-15(25)12-18(20)23(32)28-16-7-4-14(24)5-8-16/h2-9,12-13H,10-11H2,1H3,(H,29,33)(H,30,32);1-8,11-12,27H,9-10H2,(H,28,32)(H,29,31);3-12,27H,1-2H3,(H,28,32)(H,29,31)/b;2*27-21-
InChIKeyHKVZZCLCFLVURW-AXCXPWSGSA-N
XLogP14.59
TPSA244.15 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.63
LogP ≤ 514.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;N-(4-chlorophenyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 160600543
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-5-bromo-N-(5-chloro-2-pyridinyl)benzamide;N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 157081924
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
N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 162069511
N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 18728030
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 18727958
N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide
CID 159828628
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane
CID 158382670
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN=C1c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1.
What is the InChIKey of 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?
The InChIKey is HKVZZCLCFLVURW-AXCXPWSGSA-N. The full InChI is InChI=1S/C24H19ClF2N4O2.C23H17ClF2N4O2.C23H19ClF2N4O2/c1-31-11-10-28-22(31)14-2-8-18(20(27)12-14)23(32)30-21-9-5-16(26)13-19(21)24(33)29-17-6-3-15(25)4-7-17;24-14-2-5-16(6-3-14)28-23(32)18-12-15(25)4-8-20(18)29-22(31)17-7-1-13(11-19(17)26)21(27)30-9-10-30;1-30(2)21(27)13-3-9-17(19(26)11-13)22(31)29-20-10-6-15(25)12-18(20)23(32)28-16-7-4-14(24)5-8-16/h2-9,12-13H,10-11H2,1H3,(H,29,33)(H,30,32);1-8,11-12,27H,9-10H2,(H,28,32)(H,29,31);3-12,27H,1-2H3,(H,28,32)(H,29,31)/b;2*27-21-.
What are the key properties of 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?
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 has a molecular weight of 1380.63 g/mol, XLogP of 14.59, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158509386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).