methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate

C21H16Cl2F3N3O4 — CID 59508640

About methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate

methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate (PubChem CID 59508640) has the molecular formula C21H16Cl2F3N3O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate
• PubChem CID: 59508640
• Molecular Formula: C21H16Cl2F3N3O4
• Molecular Weight: 502.28 g/mol
• Exact Mass: 501.05
• IUPAC Name: methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C21H16Cl2F3N3O4/c1-11(20(31,21(24,25)26)13-5-6-27-17(23)7-13)15-4-3-14(8-16(15)22)33-19-28-9-12(10-29-19)18(30)32-2/h3-11,31H,1-2H3
• InChIKey: SVSLCJJIAYPXFU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.28
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate (CID 59508640) is methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate is COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The InChIKey is SVSLCJJIAYPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O4/c1-11(20(31,21(24,25)26)13-5-6-27-17(23)7-13)15-4-3-14(8-16(15)22)33-19-28-9-12(10-29-19)18(30)32-2/h3-11,31H,1-2H3.

What are the key properties of methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate?

methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate has a molecular weight of 502.28 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 59508640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).