5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide

C22H17Cl2FN4O2 — CID 59089721

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H17Cl2FN4O2/c1-11-7-15(24)9-17(22(31)28-19-6-4-14(23)10-27-19)20(11)29-21(30)16-5-3-13(12(2)26)8-18(16)25/h3-10,26H,1-2H3,(H,29,30)(H,27,28,31)/b26-12+
InChIKeyVPZIYTYFHGFCIL-RPPGKUMJSA-N
MW459.31 g/mol
LogP5.73
Rot. Bonds5

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide (PubChem CID 59089721) has the molecular formula C22H17Cl2FN4O2 and a molecular weight of 459.31 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide
PubChem CID59089721
Molecular FormulaC22H17Cl2FN4O2
Molecular Weight459.31 g/mol
Exact Mass458.07
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H17Cl2FN4O2/c1-11-7-15(24)9-17(22(31)28-19-6-4-14(23)10-27-19)20(11)29-21(30)16-5-3-13(12(2)26)8-18(16)25/h3-10,26H,1-2H3,(H,29,30)(H,27,28,31)/b26-12+
InChIKeyVPZIYTYFHGFCIL-RPPGKUMJSA-N
XLogP5.73
TPSA94.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide (CID 59089721) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide is [H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide?
The InChIKey is VPZIYTYFHGFCIL-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl2FN4O2/c1-11-7-15(24)9-17(22(31)28-19-6-4-14(23)10-27-19)20(11)29-21(30)16-5-3-13(12(2)26)8-18(16)25/h3-10,26H,1-2H3,(H,29,30)(H,27,28,31)/b26-12+.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide has a molecular weight of 459.31 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoyl-2-fluorobenzoyl)amino]-3-methylbenzamide is sourced from PubChem (CID 59089721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).