2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C18H20F3N5O3 — CID 91587813

IUPAC2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C/N(CCNCC#C)c1ccc(N2CC(CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C18H20F3N5O3/c1-2-5-23-6-7-25(11-22)15-4-3-12(8-14(15)19)26-10-13(29-18(26)28)9-24-17(27)16(20)21/h1,3-4,8,11,13,16,22-23H,5-7,9-10H2,(H,24,27)/b22-11+
InChIKeyUHBFPPKSJAMKNF-SSDVNMTOSA-N
MW411.38 g/mol
LogP1.17
Rot. Bonds10

About 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 91587813) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID91587813
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C/N(CCNCC#C)c1ccc(N2CC(CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C18H20F3N5O3/c1-2-5-23-6-7-25(11-22)15-4-3-12(8-14(15)19)26-10-13(29-18(26)28)9-24-17(27)16(20)21/h1,3-4,8,11,13,16,22-23H,5-7,9-10H2,(H,24,27)/b22-11+
InChIKeyUHBFPPKSJAMKNF-SSDVNMTOSA-N
XLogP1.17
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[2-formamidoethyl(methanimidoyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88931232
N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90810755
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
2-[[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethylamino]-methylamino]-2-oxoacetic acid
CID 71043870
N-[[3-[4-[2-aminoethyl(methanimidoyl)amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89083126
N-[[(5S)-3-[4-[ethyl-[2-[methylamino-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043923
N-[[3-[4-[ethenyl(propyl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91428391
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[2-(2-hydroxyethoxy)ethyl-methoxyamino]ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89072895
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58697756
tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 71133108

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 91587813) is 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [H]/N=C/N(CCNCC#C)c1ccc(N2CC(CNC(=O)C(F)F)OC2=O)cc1F.
What is the InChIKey of 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is UHBFPPKSJAMKNF-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-2-5-23-6-7-25(11-22)15-4-3-12(8-14(15)19)26-10-13(29-18(26)28)9-24-17(27)16(20)21/h1,3-4,8,11,13,16,22-23H,5-7,9-10H2,(H,24,27)/b22-11+.
What are the key properties of 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 411.38 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 91587813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).