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

C21H29F2N3O6S — CID 10117223

IUPACN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H29F2N3O6S/c1-4-5-6-7-18(27)19(28)16(10-13-8-14(22)11-15(23)9-13)24-20(29)17-12-32-21(25-17)26(2)33(3,30)31/h8-9,11-12,16,18-19,27-28H,4-7,10H2,1-3H3,(H,24,29)
InChIKeyXUZGKHJXZKERHR-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.99
Rot. Bonds12

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

N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (PubChem CID 10117223) has the molecular formula C21H29F2N3O6S and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
PubChem CID10117223
Molecular FormulaC21H29F2N3O6S
Molecular Weight489.54 g/mol
Exact Mass489.17
IUPAC NameN-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESCCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H29F2N3O6S/c1-4-5-6-7-18(27)19(28)16(10-13-8-14(22)11-15(23)9-13)24-20(29)17-12-32-21(25-17)26(2)33(3,30)31/h8-9,11-12,16,18-19,27-28H,4-7,10H2,1-3H3,(H,24,29)
InChIKeyXUZGKHJXZKERHR-UHFFFAOYSA-N
XLogP1.99
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (CID 10117223) is N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is CCCCCC(O)C(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The InChIKey is XUZGKHJXZKERHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O6S/c1-4-5-6-7-18(27)19(28)16(10-13-8-14(22)11-15(23)9-13)24-20(29)17-12-32-21(25-17)26(2)33(3,30)31/h8-9,11-12,16,18-19,27-28H,4-7,10H2,1-3H3,(H,24,29).
What are the key properties of N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 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-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).