4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C21H23ClF5N3O3 — CID 118008496

IUPAC4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)C2CC(F)CN2)c1.Cl
InChIInChI=1S/C21H22F5N3O3.ClH/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);1H
InChIKeyVWRKJXGXBFTYPD-UHFFFAOYSA-N
MW495.88 g/mol
LogP3.67
Rot. Bonds8

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

4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118008496) has the molecular formula C21H23ClF5N3O3 and a molecular weight of 495.88 g/mol. Its IUPAC name is 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118008496
Molecular FormulaC21H23ClF5N3O3
Molecular Weight495.88 g/mol
Exact Mass495.13
IUPAC Name4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)C2CC(F)CN2)c1.Cl
InChIInChI=1S/C21H22F5N3O3.ClH/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);1H
InChIKeyVWRKJXGXBFTYPD-UHFFFAOYSA-N
XLogP3.67
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 53.67
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 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118008496) is 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)C2CC(F)CN2)c1.Cl.
What is the InChIKey of 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VWRKJXGXBFTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O3.ClH/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);1H.
What are the key properties of 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 495.88 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118008496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).