3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide

C15H16F4N2O3 — CID 100721553

IUPAC3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1)NCC(F)(F)F
InChIInChI=1S/C15H16F4N2O3/c16-10-3-1-2-9(4-10)12-5-11(22)7-21(12)14(24)6-13(23)20-8-15(17,18)19/h1-4,11-12,22H,5-8H2,(H,20,23)/t11-,12-/m1/s1
InChIKeyGEUWTWVJDWWENG-VXGBXAGGSA-N
MW348.30 g/mol
LogP1.53
Rot. Bonds4

About 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide

3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 100721553) has the molecular formula C15H16F4N2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID100721553
Molecular FormulaC15H16F4N2O3
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1)NCC(F)(F)F
InChIInChI=1S/C15H16F4N2O3/c16-10-3-1-2-9(4-10)12-5-11(22)7-21(12)14(24)6-13(23)20-8-15(17,18)19/h1-4,11-12,22H,5-8H2,(H,20,23)/t11-,12-/m1/s1
InChIKeyGEUWTWVJDWWENG-VXGBXAGGSA-N
XLogP1.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide (CID 100721553) is 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide is O=C(CC(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1)NCC(F)(F)F.
What is the InChIKey of 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GEUWTWVJDWWENG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H16F4N2O3/c16-10-3-1-2-9(4-10)12-5-11(22)7-21(12)14(24)6-13(23)20-8-15(17,18)19/h1-4,11-12,22H,5-8H2,(H,20,23)/t11-,12-/m1/s1.
What are the key properties of 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 348.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 100721553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).