N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H28ClF4N3O5 — CID 134323124

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 134323124) has the molecular formula C28H28ClF4N3O5 and a molecular weight of 597.99 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 134323124
• Molecular Formula: C28H28ClF4N3O5
• Molecular Weight: 597.99 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(CNC(C)O)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C28H28ClF4N3O5/c1-15(37)34-13-16-9-22(17-3-7-21(30)20(29)11-17)36-25(10-16)27(39,28(31,32)33)14-35-26(38)18-4-8-23(24(12-18)40-2)41-19-5-6-19/h3-4,7-12,15,19,34,37,39H,5-6,13-14H2,1-2H3,(H,35,38)
• InChIKey: PLKASFCXMSSYEH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.99
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 134323124) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(CNC(C)O)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is PLKASFCXMSSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4N3O5/c1-15(37)34-13-16-9-22(17-3-7-21(30)20(29)11-17)36-25(10-16)27(39,28(31,32)33)14-35-26(38)18-4-8-23(24(12-18)40-2)41-19-5-6-19/h3-4,7-12,15,19,34,37,39H,5-6,13-14H2,1-2H3,(H,35,38).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 597.99 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 134323124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).