methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate

C25H21Cl2F3N2O4 — CID 59508746

About methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate

methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate (PubChem CID 59508746) has the molecular formula C25H21Cl2F3N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate
• PubChem CID: 59508746
• Molecular Formula: C25H21Cl2F3N2O4
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.08
• IUPAC Name: methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate
• SMILES: COC(=O)c1ccc(N(C)C(=O)c2ccc([C@@H](C)[C@@](O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-10-11-31-21(27)13-17)19-9-6-16(12-20(19)26)22(33)32(2)18-7-4-15(5-8-18)23(34)36-3/h4-14,35H,1-3H3/t14-,24-/m1/s1
• InChIKey: LJPADDNUBZWELH-JBEBIEQOSA-N
• XLogP: 6.01
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate?

The IUPAC name of methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate (CID 59508746) is methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate.

What is the SMILES notation for methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate?

The canonical SMILES for methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate is COC(=O)c1ccc(N(C)C(=O)c2ccc([C@@H](C)[C@@](O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate?

The InChIKey is LJPADDNUBZWELH-JBEBIEQOSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-10-11-31-21(27)13-17)19-9-6-16(12-20(19)26)22(33)32(2)18-7-4-15(5-8-18)23(34)36-3/h4-14,35H,1-3H3/t14-,24-/m1/s1.

What are the key properties of methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate?

methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate has a molecular weight of 541.35 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate is sourced from PubChem (CID 59508746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).