(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H21F3N2O2 — CID 124784916

IUPAC(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC[C@@H](O)CN(c1ccccc1)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H21F3N2O2/c1-2-13(22)10-21(12-6-4-3-5-7-12)14-8-9-20(15(14)23)11-16(17,18)19/h3-7,13-14,22H,2,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyRRICASKHDPMMDV-KGLIPLIRSA-N
MW330.35 g/mol
LogP2.43
Rot. Bonds6

About (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124784916) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124784916
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC[C@@H](O)CN(c1ccccc1)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H21F3N2O2/c1-2-13(22)10-21(12-6-4-3-5-7-12)14-8-9-20(15(14)23)11-16(17,18)19/h3-7,13-14,22H,2,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyRRICASKHDPMMDV-KGLIPLIRSA-N
XLogP2.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124784916) is (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC[C@@H](O)CN(c1ccccc1)[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is RRICASKHDPMMDV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-2-13(22)10-21(12-6-4-3-5-7-12)14-8-9-20(15(14)23)11-16(17,18)19/h3-7,13-14,22H,2,8-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 330.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124784916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).