(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H20F6N2O4 — CID 166158983

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnc(CO)c(F)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F6N2O4/c1-9-15(11-4-5-12(22)16(24)17(11)32-3)18(33-20(9,2)21(25,26)27)19(31)29-10-6-13(23)14(8-30)28-7-10/h4-7,9,15,18,30H,8H2,1-3H3,(H,29,31)/t9-,15-,18+,20+/m0/s1
InChIKeyVXYOVRJBTUWNPA-AABHQCRUSA-N
MW478.39 g/mol
LogP4.08
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166158983) has the molecular formula C21H20F6N2O4 and a molecular weight of 478.39 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166158983
Molecular FormulaC21H20F6N2O4
Molecular Weight478.39 g/mol
Exact Mass478.13
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnc(CO)c(F)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F6N2O4/c1-9-15(11-4-5-12(22)16(24)17(11)32-3)18(33-20(9,2)21(25,26)27)19(31)29-10-6-13(23)14(8-30)28-7-10/h4-7,9,15,18,30H,8H2,1-3H3,(H,29,31)/t9-,15-,18+,20+/m0/s1
InChIKeyVXYOVRJBTUWNPA-AABHQCRUSA-N
XLogP4.08
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166158983) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cnc(CO)c(F)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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is VXYOVRJBTUWNPA-AABHQCRUSA-N. The full InChI is InChI=1S/C21H20F6N2O4/c1-9-15(11-4-5-12(22)16(24)17(11)32-3)18(33-20(9,2)21(25,26)27)19(31)29-10-6-13(23)14(8-30)28-7-10/h4-7,9,15,18,30H,8H2,1-3H3,(H,29,31)/t9-,15-,18+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 478.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166158983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).