(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C20H18F6N2O4 — CID 170972735

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(F)[nH]c(=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18F6N2O4/c1-8-14(10-4-5-11(21)15(23)16(10)31-3)17(32-19(8,2)20(24,25)26)18(30)27-9-6-12(22)28-13(29)7-9/h4-8,14,17H,1-3H3,(H2,27,28,29,30)/t8-,14-,17+,19+/m0/s1
InChIKeyYPSKQOVWBYQSAT-NSVWJKCTSA-N
MW464.36 g/mol
LogP3.88
Rot. Bonds4

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170972735) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170972735
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(F)[nH]c(=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H18F6N2O4/c1-8-14(10-4-5-11(21)15(23)16(10)31-3)17(32-19(8,2)20(24,25)26)18(30)27-9-6-12(22)28-13(29)7-9/h4-8,14,17H,1-3H3,(H2,27,28,29,30)/t8-,14-,17+,19+/m0/s1
InChIKeyYPSKQOVWBYQSAT-NSVWJKCTSA-N
XLogP3.88
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170972735) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc(F)[nH]c(=O)c3)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)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is YPSKQOVWBYQSAT-NSVWJKCTSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c1-8-14(10-4-5-11(21)15(23)16(10)31-3)17(32-19(8,2)20(24,25)26)18(30)27-9-6-12(22)28-13(29)7-9/h4-8,14,17H,1-3H3,(H2,27,28,29,30)/t8-,14-,17+,19+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 464.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170972735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).