methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate

C23H18Cl2F3N3O4 — CID 86645946

About methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate

methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate (PubChem CID 86645946) has the molecular formula C23H18Cl2F3N3O4 and a molecular weight of 528.31 g/mol. Its IUPAC name is methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate
• PubChem CID: 86645946
• Molecular Formula: C23H18Cl2F3N3O4
• Molecular Weight: 528.31 g/mol
• Exact Mass: 527.06
• IUPAC Name: methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(NC(=O)c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)n1
• InChI: InChI=1S/C23H18Cl2F3N3O4/c1-12(22(34,23(26,27)28)14-8-9-29-18(25)11-14)15-7-6-13(10-16(15)24)20(32)31-19-5-3-4-17(30-19)21(33)35-2/h3-12,34H,1-2H3,(H,30,31,32)
• InChIKey: KKEQMILVBYCSDS-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate (CID 86645946) is methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cccc(NC(=O)c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)n1.

What is the InChIKey of methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate?

The InChIKey is KKEQMILVBYCSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O4/c1-12(22(34,23(26,27)28)14-8-9-29-18(25)11-14)15-7-6-13(10-16(15)24)20(32)31-19-5-3-4-17(30-19)21(33)35-2/h3-12,34H,1-2H3,(H,30,31,32).

What are the key properties of methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate?

methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 528.31 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 86645946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).