methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate

C25H21Cl2F3N2O4 — CID 59508564

About methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate

methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate (PubChem CID 59508564) has the molecular formula C25H21Cl2F3N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
• PubChem CID: 59508564
• Molecular Formula: C25H21Cl2F3N2O4
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.08
• IUPAC Name: methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(NC(=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)17-9-10-31-21(27)13-17)19-8-5-16(12-20(19)26)23(34)32-18-6-3-15(4-7-18)11-22(33)36-2/h3-10,12-14,35H,11H2,1-2H3,(H,32,34)/t14-,24-/m1/s1
• InChIKey: XOORNXSCMPYOLN-JBEBIEQOSA-N
• XLogP: 5.91
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
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 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate (CID 59508564) is methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)c2ccc([C@@H](C)[C@@](O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1.

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

The InChIKey is XOORNXSCMPYOLN-JBEBIEQOSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-9-10-31-21(27)13-17)19-8-5-16(12-20(19)26)23(34)32-18-6-3-15(4-7-18)11-22(33)36-2/h3-10,12-14,35H,11H2,1-2H3,(H,32,34)/t14-,24-/m1/s1.

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

methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate has a molecular weight of 541.35 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 59508564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).