4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

C23H21ClF3N3O3 — CID 59672711

About 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide

4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 59672711) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59672711
• Molecular Formula: C23H21ClF3N3O3
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)Nc1cc(OC)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H21ClF3N3O3/c1-32-9-8-28-20-10-14(21-19(24)4-3-7-29-21)5-6-18(20)22(31)30-16-11-15(23(25,26)27)12-17(13-16)33-2/h3-7,10-13,28H,8-9H2,1-2H3,(H,30,31)
• InChIKey: QSFJAFUDFWNWMN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 59672711) is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)Nc1cc(OC)cc(C(F)(F)F)c1.

What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QSFJAFUDFWNWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-32-9-8-28-20-10-14(21-19(24)4-3-7-29-21)5-6-18(20)22(31)30-16-11-15(23(25,26)27)12-17(13-16)33-2/h3-7,10-13,28H,8-9H2,1-2H3,(H,30,31).

What are the key properties of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide?

4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 479.89 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59672711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).