methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate

C25H20ClF3N2O5 — CID 59507428

About methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate

methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate (PubChem CID 59507428) has the molecular formula C25H20ClF3N2O5 and a molecular weight of 520.89 g/mol. Its IUPAC name is methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate
• PubChem CID: 59507428
• Molecular Formula: C25H20ClF3N2O5
• Molecular Weight: 520.89 g/mol
• Exact Mass: 520.10
• IUPAC Name: methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cn1
• InChI: InChI=1S/C25H20ClF3N2O5/c1-13(17-7-4-14(10-18(17)26)15-5-8-19(30-12-15)22(32)35-3)24(34,25(27,28)29)16-6-9-21-20(11-16)31(2)23(33)36-21/h4-13,34H,1-3H3/t13-,24-/m1/s1
• InChIKey: XSJFXJAKPNQLKT-YEBMWUKDSA-N
• XLogP: 5.19
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.89
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate (CID 59507428) is methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cn1.

What is the InChIKey of methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate?

The InChIKey is XSJFXJAKPNQLKT-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H20ClF3N2O5/c1-13(17-7-4-14(10-18(17)26)15-5-8-19(30-12-15)22(32)35-3)24(34,25(27,28)29)16-6-9-21-20(11-16)31(2)23(33)36-21/h4-13,34H,1-3H3/t13-,24-/m1/s1.

What are the key properties of methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate?

methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate has a molecular weight of 520.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 59507428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).