ethyl 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]phenyl]pyridine-2-carboxylate

C26H22ClF3N2O5 — CID 59507308

IUPACethyl 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]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C26H22ClF3N2O5/c1-4-36-23(33)20-7-5-6-19(31-20)15-8-10-17(18(27)12-15)14(2)25(35,26(28,29)30)16-9-11-22-21(13-16)32(3)24(34)37-22/h5-14,35H,4H2,1-3H3/t14-,25-/m1/s1
InChIKeyIHARJUBIPJLOMF-DLUDVSRJSA-N
MW534.92 g/mol
LogP5.58
Rot. Bonds6

About ethyl 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]phenyl]pyridine-2-carboxylate

ethyl 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]phenyl]pyridine-2-carboxylate (PubChem CID 59507308) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is ethyl 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]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 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]phenyl]pyridine-2-carboxylate
PubChem CID59507308
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Nameethyl 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]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C26H22ClF3N2O5/c1-4-36-23(33)20-7-5-6-19(31-20)15-8-10-17(18(27)12-15)14(2)25(35,26(28,29)30)16-9-11-22-21(13-16)32(3)24(34)37-22/h5-14,35H,4H2,1-3H3/t14-,25-/m1/s1
InChIKeyIHARJUBIPJLOMF-DLUDVSRJSA-N
XLogP5.58
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 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]phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 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]phenyl]pyridine-2-carboxylate (CID 59507308) is ethyl 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]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 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]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 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]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of ethyl 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]phenyl]pyridine-2-carboxylate?
The InChIKey is IHARJUBIPJLOMF-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-4-36-23(33)20-7-5-6-19(31-20)15-8-10-17(18(27)12-15)14(2)25(35,26(28,29)30)16-9-11-22-21(13-16)32(3)24(34)37-22/h5-14,35H,4H2,1-3H3/t14-,25-/m1/s1.
What are the key properties of ethyl 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]phenyl]pyridine-2-carboxylate?
ethyl 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]phenyl]pyridine-2-carboxylate has a molecular weight of 534.92 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 59507308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).