2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide

C66H51Cl3F6N12O6 — CID 157230605

IUPAC2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
SMILESC/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H19ClF2N4O2.C22H17ClF2N4O2.C21H15ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21;1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20;22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)26/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32);2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31);1-7,9-10H,8H2,(H3,25,26)(H,27,28,30)/b27-22-;;
InChIKeyAUBCDZQDPZFLTQ-SBIAVEDLSA-N
MW1328.56 g/mol
LogP12.58
Rot. Bonds18

About 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide

2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide (PubChem CID 157230605) has the molecular formula C66H51Cl3F6N12O6 and a molecular weight of 1328.56 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
PubChem CID157230605
Molecular FormulaC66H51Cl3F6N12O6
Molecular Weight1328.56 g/mol
Exact Mass1326.30
IUPAC Name2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
SMILESC/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H19ClF2N4O2.C22H17ClF2N4O2.C21H15ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21;1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20;22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)26/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32);2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31);1-7,9-10H,8H2,(H3,25,26)(H,27,28,30)/b27-22-;;
InChIKeyAUBCDZQDPZFLTQ-SBIAVEDLSA-N
XLogP12.58
TPSA292.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.56
LogP ≤ 512.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The IUPAC name of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide (CID 157230605) is 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide is C/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The InChIKey is AUBCDZQDPZFLTQ-SBIAVEDLSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2.C22H17ClF2N4O2.C21H15ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21;1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20;22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)26/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32);2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31);1-7,9-10H,8H2,(H3,25,26)(H,27,28,30)/b27-22-;;.
What are the key properties of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide has a molecular weight of 1328.56 g/mol, XLogP of 12.58, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide;N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 157230605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).