[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate

C33H26ClF2N3O6 — CID 170231532

IUPAC[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate
SMILESCc1cnc(C(=O)OO[C@@H](c2ccccc2)[C@H](O)c2ccccc2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C33H26ClF2N3O6/c1-19-16-37-25(33(42)45-44-31(22-11-7-4-8-12-22)30(40)21-9-5-3-6-10-21)15-27(19)39-20(2)13-28(29(34)32(39)41)43-18-26-24(36)14-23(35)17-38-26/h3-17,30-31,40H,18H2,1-2H3/t30-,31+/m1/s1
InChIKeyRWOJWPOIZJZUOQ-JSOSNVBQSA-N
MW634.04 g/mol
LogP6.32
Rot. Bonds10

About [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate

[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate (PubChem CID 170231532) has the molecular formula C33H26ClF2N3O6 and a molecular weight of 634.04 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate
PubChem CID170231532
Molecular FormulaC33H26ClF2N3O6
Molecular Weight634.04 g/mol
Exact Mass633.15
IUPAC Name[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate
SMILESCc1cnc(C(=O)OO[C@@H](c2ccccc2)[C@H](O)c2ccccc2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C33H26ClF2N3O6/c1-19-16-37-25(33(42)45-44-31(22-11-7-4-8-12-22)30(40)21-9-5-3-6-10-21)15-27(19)39-20(2)13-28(29(34)32(39)41)43-18-26-24(36)14-23(35)17-38-26/h3-17,30-31,40H,18H2,1-2H3/t30-,31+/m1/s1
InChIKeyRWOJWPOIZJZUOQ-JSOSNVBQSA-N
XLogP6.32
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.04
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate?
The IUPAC name of [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate (CID 170231532) is [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate.
What is the SMILES notation for [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate?
The canonical SMILES for [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate is Cc1cnc(C(=O)OO[C@@H](c2ccccc2)[C@H](O)c2ccccc2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate?
The InChIKey is RWOJWPOIZJZUOQ-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H26ClF2N3O6/c1-19-16-37-25(33(42)45-44-31(22-11-7-4-8-12-22)30(40)21-9-5-3-6-10-21)15-27(19)39-20(2)13-28(29(34)32(39)41)43-18-26-24(36)14-23(35)17-38-26/h3-17,30-31,40H,18H2,1-2H3/t30-,31+/m1/s1.
What are the key properties of [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate?
[(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate has a molecular weight of 634.04 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxy-1,2-diphenylethyl] 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboperoxoate is sourced from PubChem (CID 170231532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).