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

C25H20ClF3N2O6 — CID 59507371

IUPACmethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)15-5-8-20-19(10-15)31(2)23(33)37-20)17-7-6-16(11-18(17)26)36-21-9-4-14(12-30-21)22(32)35-3/h4-13,34H,1-3H3/t13-,24-/m1/s1
InChIKeyNONLOZWMDBXTSJ-YEBMWUKDSA-N
MW536.89 g/mol
LogP5.31
Rot. Bonds6

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

methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 59507371) has the molecular formula C25H20ClF3N2O6 and a molecular weight of 536.89 g/mol. Its IUPAC name is methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
PubChem CID59507371
Molecular FormulaC25H20ClF3N2O6
Molecular Weight536.89 g/mol
Exact Mass536.10
IUPAC Namemethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)15-5-8-20-19(10-15)31(2)23(33)37-20)17-7-6-16(11-18(17)26)36-21-9-4-14(12-30-21)22(32)35-3/h4-13,34H,1-3H3/t13-,24-/m1/s1
InChIKeyNONLOZWMDBXTSJ-YEBMWUKDSA-N
XLogP5.31
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (CID 59507371) is methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)nc1.
What is the InChIKey of methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?
The InChIKey is NONLOZWMDBXTSJ-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)15-5-8-20-19(10-15)31(2)23(33)37-20)17-7-6-16(11-18(17)26)36-21-9-4-14(12-30-21)22(32)35-3/h4-13,34H,1-3H3/t13-,24-/m1/s1.
What are the key properties of methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?
methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 536.89 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 59507371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).