[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone

C63H72F9N7O9S — CID 160532164

IUPAC[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
SMILESCC1(C)O[C@H](c2ccc(-c3ccc(COS(C)(=O)=O)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(F)F)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1
InChIInChI=1S/C22H26F3N3O2.C21H23F3N2O5S.C20H23F3N2O2/c1-22(2)28(21(29)20(24)25)18(11-23)19(30-22)15-7-5-14(6-8-15)16-9-10-17(26-12-16)13-27(3)4;1-21(2)26(20(27)19(23)24)17(10-22)18(31-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30-32(3,28)29;1-25(2)12-17-8-7-15(11-24-17)13-3-5-14(6-4-13)19(27)16(10-21)9-18(26)20(22)23/h5-10,12,18-20H,11,13H2,1-4H3;4-9,11,17-19H,10,12H2,1-3H3;3-8,11,16,19-20,27H,9-10,12H2,1-2H3/t18-,19-;17-,18-;16-,19-/m111/s1
InChIKeyQVROKOVHVFSAQI-DMLCYFEISA-N
MW1274.36 g/mol
LogP11.17
Rot. Bonds22

About [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone

[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone (PubChem CID 160532164) has the molecular formula C63H72F9N7O9S and a molecular weight of 1274.36 g/mol. Its IUPAC name is [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
PubChem CID160532164
Molecular FormulaC63H72F9N7O9S
Molecular Weight1274.36 g/mol
Exact Mass1273.50
IUPAC Name[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
SMILESCC1(C)O[C@H](c2ccc(-c3ccc(COS(C)(=O)=O)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(F)F)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1
InChIInChI=1S/C22H26F3N3O2.C21H23F3N2O5S.C20H23F3N2O2/c1-22(2)28(21(29)20(24)25)18(11-23)19(30-22)15-7-5-14(6-8-15)16-9-10-17(26-12-16)13-27(3)4;1-21(2)26(20(27)19(23)24)17(10-22)18(31-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30-32(3,28)29;1-25(2)12-17-8-7-15(11-24-17)13-3-5-14(6-4-13)19(27)16(10-21)9-18(26)20(22)23/h5-10,12,18-20H,11,13H2,1-4H3;4-9,11,17-19H,10,12H2,1-3H3;3-8,11,16,19-20,27H,9-10,12H2,1-2H3/t18-,19-;17-,18-;16-,19-/m111/s1
InChIKeyQVROKOVHVFSAQI-DMLCYFEISA-N
XLogP11.17
TPSA184.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.36
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
CID 158781930
(5-bromo-2-pyridinyl)methanol;[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;2,2-difluoro-1-[(4R,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-[(3-fluoropropylamino)methyl]-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(4S,5S)-1,1-difluoro-4-(fluoromethyl)-5-[4-[6-[(3-fluoropropylamino)methyl]-3-pyridinyl]phenyl]-5-hydroxypentan-2-one;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;3-fluoropropan-1-amine
CID 157395250

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?
The IUPAC name of [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone (CID 160532164) is [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone.
What is the SMILES notation for [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?
The canonical SMILES for [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone is CC1(C)O[C@H](c2ccc(-c3ccc(COS(C)(=O)=O)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(F)F)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.
What is the InChIKey of [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?
The InChIKey is QVROKOVHVFSAQI-DMLCYFEISA-N. The full InChI is InChI=1S/C22H26F3N3O2.C21H23F3N2O5S.C20H23F3N2O2/c1-22(2)28(21(29)20(24)25)18(11-23)19(30-22)15-7-5-14(6-8-15)16-9-10-17(26-12-16)13-27(3)4;1-21(2)26(20(27)19(23)24)17(10-22)18(31-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30-32(3,28)29;1-25(2)12-17-8-7-15(11-24-17)13-3-5-14(6-4-13)19(27)16(10-21)9-18(26)20(22)23/h5-10,12,18-20H,11,13H2,1-4H3;4-9,11,17-19H,10,12H2,1-3H3;3-8,11,16,19-20,27H,9-10,12H2,1-2H3/t18-,19-;17-,18-;16-,19-/m111/s1.
What are the key properties of [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?
[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone has a molecular weight of 1274.36 g/mol, XLogP of 11.17, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]methyl methanesulfonate;(4S,5S)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-1,1-difluoro-4-(fluoromethyl)-5-hydroxypentan-2-one;1-[(4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 160532164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).