(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C23H24F7N3O4 — CID 167212266

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC=C(CO)COc1c([C@H]2[C@H](C(=O)Nc3cn(C(F)F)nc3C)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C23H24F7N3O4/c1-10(8-34)9-36-18-13(5-6-14(24)17(18)25)16-11(2)22(4,23(28,29)30)37-19(16)20(35)31-15-7-33(21(26)27)32-12(15)3/h5-7,11,16,19,21,34H,1,8-9H2,2-4H3,(H,31,35)/t11-,16-,19+,22+/m0/s1
InChIKeyCJQAGOMDRDGWSX-GHXGHCGASA-N
MW539.45 g/mol
LogP4.87
Rot. Bonds8

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167212266) has the molecular formula C23H24F7N3O4 and a molecular weight of 539.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167212266
Molecular FormulaC23H24F7N3O4
Molecular Weight539.45 g/mol
Exact Mass539.17
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC=C(CO)COc1c([C@H]2[C@H](C(=O)Nc3cn(C(F)F)nc3C)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C23H24F7N3O4/c1-10(8-34)9-36-18-13(5-6-14(24)17(18)25)16-11(2)22(4,23(28,29)30)37-19(16)20(35)31-15-7-33(21(26)27)32-12(15)3/h5-7,11,16,19,21,34H,1,8-9H2,2-4H3,(H,31,35)/t11-,16-,19+,22+/m0/s1
InChIKeyCJQAGOMDRDGWSX-GHXGHCGASA-N
XLogP4.87
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167212266) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-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-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is C=C(CO)COc1c([C@H]2[C@H](C(=O)Nc3cn(C(F)F)nc3C)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-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is CJQAGOMDRDGWSX-GHXGHCGASA-N. The full InChI is InChI=1S/C23H24F7N3O4/c1-10(8-34)9-36-18-13(5-6-14(24)17(18)25)16-11(2)22(4,23(28,29)30)37-19(16)20(35)31-15-7-33(21(26)27)32-12(15)3/h5-7,11,16,19,21,34H,1,8-9H2,2-4H3,(H,31,35)/t11-,16-,19+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 539.45 g/mol, XLogP of 4.87, 8 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-[2-(hydroxymethyl)prop-2-enoxy]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167212266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).