N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C20H27F2N3O6S — CID 10162550

IUPACN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H27F2N3O6S/c1-3-4-5-6-17(26)18(27)15(9-12-7-13(21)10-14(22)8-12)23-19(28)16-11-31-20(24-16)25-32(2,29)30/h7-8,10-11,15,17-18,26-27H,3-6,9H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyFXHVXXFIVVWDAT-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.97
Rot. Bonds12

About N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10162550) has the molecular formula C20H27F2N3O6S and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10162550
Molecular FormulaC20H27F2N3O6S
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H27F2N3O6S/c1-3-4-5-6-17(26)18(27)15(9-12-7-13(21)10-14(22)8-12)23-19(28)16-11-31-20(24-16)25-32(2,29)30/h7-8,10-11,15,17-18,26-27H,3-6,9H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyFXHVXXFIVVWDAT-UHFFFAOYSA-N
XLogP1.97
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10162550) is N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is FXHVXXFIVVWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O6S/c1-3-4-5-6-17(26)18(27)15(9-12-7-13(21)10-14(22)8-12)23-19(28)16-11-31-20(24-16)25-32(2,29)30/h7-8,10-11,15,17-18,26-27H,3-6,9H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10162550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).