(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

C21H22F5N3O3 — CID 118019937

IUPAC(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C21H22F5N3O3/c1-31-4-5-32-20-16(2-3-18(29-20)21(24,25)26)13-6-12(7-14(22)8-13)10-28-19(30)17-9-15(23)11-27-17/h2-3,6-8,15,17,27H,4-5,9-11H2,1H3,(H,28,30)/t15-,17+/m1/s1
InChIKeyHUERGPSZDLHLKW-WBVHZDCISA-N
MW459.42 g/mol
LogP3.25
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019937) has the molecular formula C21H22F5N3O3 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019937
Molecular FormulaC21H22F5N3O3
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C21H22F5N3O3/c1-31-4-5-32-20-16(2-3-18(29-20)21(24,25)26)13-6-12(7-14(22)8-13)10-28-19(30)17-9-15(23)11-27-17/h2-3,6-8,15,17,27H,4-5,9-11H2,1H3,(H,28,30)/t15-,17+/m1/s1
InChIKeyHUERGPSZDLHLKW-WBVHZDCISA-N
XLogP3.25
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118019937) is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HUERGPSZDLHLKW-WBVHZDCISA-N. The full InChI is InChI=1S/C21H22F5N3O3/c1-31-4-5-32-20-16(2-3-18(29-20)21(24,25)26)13-6-12(7-14(22)8-13)10-28-19(30)17-9-15(23)11-27-17/h2-3,6-8,15,17,27H,4-5,9-11H2,1H3,(H,28,30)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).