(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

C20H18F5N3O6 — CID 178077957

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(=O)[nH]cc3[N+](=O)[O-])O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18F5N3O6/c1-8-14(9-4-5-10(21)15(22)16(9)33-3)17(34-19(8,2)20(23,24)25)18(30)27-11-6-13(29)26-7-12(11)28(31)32/h4-8,14,17H,1-3H3,(H2,26,27,29,30)/t8-,14-,17+,19+/m0/s1
InChIKeyJLKREGVSIPQIDC-NSVWJKCTSA-N
MW491.37 g/mol
LogP3.65
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 178077957) has the molecular formula C20H18F5N3O6 and a molecular weight of 491.37 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID178077957
Molecular FormulaC20H18F5N3O6
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(=O)[nH]cc3[N+](=O)[O-])O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18F5N3O6/c1-8-14(9-4-5-10(21)15(22)16(9)33-3)17(34-19(8,2)20(23,24)25)18(30)27-11-6-13(29)26-7-12(11)28(31)32/h4-8,14,17H,1-3H3,(H2,26,27,29,30)/t8-,14-,17+,19+/m0/s1
InChIKeyJLKREGVSIPQIDC-NSVWJKCTSA-N
XLogP3.65
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 178077957) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc(=O)[nH]cc3[N+](=O)[O-])O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is JLKREGVSIPQIDC-NSVWJKCTSA-N. The full InChI is InChI=1S/C20H18F5N3O6/c1-8-14(9-4-5-10(21)15(22)16(9)33-3)17(34-19(8,2)20(23,24)25)18(30)27-11-6-13(29)26-7-12(11)28(31)32/h4-8,14,17H,1-3H3,(H2,26,27,29,30)/t8-,14-,17+,19+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 491.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(5-nitro-2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 178077957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).