2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H19F3N4O4 — CID 59854019

IUPAC2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C23H19F3N4O4/c1-27-23(16-10-33-11-17(16)23)19-5-2-12(7-28-19)15-4-3-13(6-18(15)24)30-9-14(34-22(30)32)8-29-21(31)20(25)26/h2-7,14,16-17,20H,8-11H2,(H,29,31)/t14-,16-,17+,23?/m0/s1
InChIKeyRRPWCGJWVJFGTO-WAUNNMHBSA-N
MW472.42 g/mol
LogP2.98
Rot. Bonds6

About 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59854019) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID59854019
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C23H19F3N4O4/c1-27-23(16-10-33-11-17(16)23)19-5-2-12(7-28-19)15-4-3-13(6-18(15)24)30-9-14(34-22(30)32)8-29-21(31)20(25)26/h2-7,14,16-17,20H,8-11H2,(H,29,31)/t14-,16-,17+,23?/m0/s1
InChIKeyRRPWCGJWVJFGTO-WAUNNMHBSA-N
XLogP2.98
TPSA85.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68616340
N-[[3-[4-[6-[1-[(dimethylamino)methyl]cyclopropyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 72980514
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
N-[[(5S)-3-[4-[6-[(1S,5R)-6-cyano-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11477249
(5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59854051
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[3-[4-[2-(1-aminocyclopropyl)pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 72957971
tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59853956
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
N-[[(5S)-3-[4-[6-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66555973
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59854019) is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cn2)[C@@H]2COC[C@@H]21.
What is the InChIKey of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is RRPWCGJWVJFGTO-WAUNNMHBSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-27-23(16-10-33-11-17(16)23)19-5-2-12(7-28-19)15-4-3-13(6-18(15)24)30-9-14(34-22(30)32)8-29-21(31)20(25)26/h2-7,14,16-17,20H,8-11H2,(H,29,31)/t14-,16-,17+,23?/m0/s1.
What are the key properties of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 472.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59854019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).