(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H18F4N2O2 — CID 98846919

IUPAC(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN([C@@H]1CCN(CC(F)(F)F)C1=O)[C@H](CO)c1cccc(F)c1
InChIInChI=1S/C15H18F4N2O2/c1-20(13(8-22)10-3-2-4-11(16)7-10)12-5-6-21(14(12)23)9-15(17,18)19/h2-4,7,12-13,22H,5-6,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyPCEKZOJYGKCVBN-CHWSQXEVSA-N
MW334.31 g/mol
LogP1.95
Rot. Bonds5

About (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 98846919) has the molecular formula C15H18F4N2O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID98846919
Molecular FormulaC15H18F4N2O2
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN([C@@H]1CCN(CC(F)(F)F)C1=O)[C@H](CO)c1cccc(F)c1
InChIInChI=1S/C15H18F4N2O2/c1-20(13(8-22)10-3-2-4-11(16)7-10)12-5-6-21(14(12)23)9-15(17,18)19/h2-4,7,12-13,22H,5-6,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyPCEKZOJYGKCVBN-CHWSQXEVSA-N
XLogP1.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 98846919) is (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN([C@@H]1CCN(CC(F)(F)F)C1=O)[C@H](CO)c1cccc(F)c1.
What is the InChIKey of (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is PCEKZOJYGKCVBN-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18F4N2O2/c1-20(13(8-22)10-3-2-4-11(16)7-10)12-5-6-21(14(12)23)9-15(17,18)19/h2-4,7,12-13,22H,5-6,8-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 334.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 98846919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).