methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate

C25H21ClF3N3O6 — CID 59507350

About methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate

methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate (PubChem CID 59507350) has the molecular formula C25H21ClF3N3O6 and a molecular weight of 551.91 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate
• PubChem CID: 59507350
• Molecular Formula: C25H21ClF3N3O6
• Molecular Weight: 551.91 g/mol
• Exact Mass: 551.11
• IUPAC Name: methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C25H21ClF3N3O6/c1-13(17-6-5-16(9-18(17)26)38-23-30-10-14(11-31-23)22(34)36-3)24(35,25(27,28)29)15-4-7-20-19(8-15)32(2)21(33)12-37-20/h4-11,13,35H,12H2,1-3H3/t13-,24-/m1/s1
• InChIKey: VZPJDATWFKAANY-YEBMWUKDSA-N
• XLogP: 4.62
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.91
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate (CID 59507350) is methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate is COC(=O)c1cnc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

The InChIKey is VZPJDATWFKAANY-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H21ClF3N3O6/c1-13(17-6-5-16(9-18(17)26)38-23-30-10-14(11-31-23)22(34)36-3)24(35,25(27,28)29)15-4-7-20-19(8-15)32(2)21(33)12-37-20/h4-11,13,35H,12H2,1-3H3/t13-,24-/m1/s1.

What are the key properties of methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate?

methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate has a molecular weight of 551.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 59507350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).