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]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C26H20ClF6N3O6 — CID 59507338

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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59507338) has the molecular formula C26H20ClF6N3O6 and a molecular weight of 619.90 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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• PubChem CID: 59507338
• Molecular Formula: C26H20ClF6N3O6
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.09
• 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]-4-(trifluoromethyl)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)nc1C(F)(F)F
• InChI: InChI=1S/C26H20ClF6N3O6/c1-12(24(39,26(31,32)33)13-4-7-19-18(8-13)36(2)20(37)11-41-19)15-6-5-14(9-17(15)27)42-23-34-10-16(22(38)40-3)21(35-23)25(28,29)30/h4-10,12,39H,11H2,1-3H3/t12-,24-/m1/s1
• InChIKey: USIMCVQNGALXMD-OIRASMEMSA-N
• XLogP: 5.64
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	5.64
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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59507338) 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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)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)nc1C(F)(F)F.

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]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The InChIKey is USIMCVQNGALXMD-OIRASMEMSA-N. The full InChI is InChI=1S/C26H20ClF6N3O6/c1-12(24(39,26(31,32)33)13-4-7-19-18(8-13)36(2)20(37)11-41-19)15-6-5-14(9-17(15)27)42-23-34-10-16(22(38)40-3)21(35-23)25(28,29)30/h4-10,12,39H,11H2,1-3H3/t12-,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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 619.90 g/mol, XLogP of 5.64, 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]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59507338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).