N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide

C19H15F2N3O5 — CID 58319260

IUPACN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
SMILESCc1c(F)cc([C@@H](C)NC(=O)c2coc(Oc3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H15F2N3O5/c1-10-15(20)6-12(7-16(10)21)11(2)22-18(25)17-9-28-19(23-17)29-14-5-3-4-13(8-14)24(26)27/h3-9,11H,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyKGHNENBGJQSWOY-LLVKDONJSA-N
MW403.34 g/mol
LogP4.45
Rot. Bonds6

About N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide

N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide (PubChem CID 58319260) has the molecular formula C19H15F2N3O5 and a molecular weight of 403.34 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
PubChem CID58319260
Molecular FormulaC19H15F2N3O5
Molecular Weight403.34 g/mol
Exact Mass403.10
IUPAC NameN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
SMILESCc1c(F)cc([C@@H](C)NC(=O)c2coc(Oc3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H15F2N3O5/c1-10-15(20)6-12(7-16(10)21)11(2)22-18(25)17-9-28-19(23-17)29-14-5-3-4-13(8-14)24(26)27/h3-9,11H,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyKGHNENBGJQSWOY-LLVKDONJSA-N
XLogP4.45
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
CID 67238143
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
CID 58319177
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 90863373
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 58319204
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-oxazole-4-carboxamide
CID 58319196
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
CID 44602936
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide
CID 67111314
2-[(6-chloro-2-pyridinyl)oxy]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 87273457
N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 76759521
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(2-methoxy-5-propan-2-ylphenyl)-1,3-oxazole-4-carboxamide
CID 58319266
2-(cyclohexylmethylamino)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 58319241
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 67111279

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide (CID 58319260) is N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide is Cc1c(F)cc([C@@H](C)NC(=O)c2coc(Oc3cccc([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The InChIKey is KGHNENBGJQSWOY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H15F2N3O5/c1-10-15(20)6-12(7-16(10)21)11(2)22-18(25)17-9-28-19(23-17)29-14-5-3-4-13(8-14)24(26)27/h3-9,11H,1-2H3,(H,22,25)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide has a molecular weight of 403.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 58319260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).