(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H18F3N3OS — CID 124568997

IUPAC(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCN(c3cccs3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)10-20-4-3-11(13(20)21)18-5-7-19(8-6-18)12-2-1-9-22-12/h1-2,9,11H,3-8,10H2/t11-/m0/s1
InChIKeyIVOFZMJPCXDGBL-NSHDSACASA-N
MW333.38 g/mol
LogP2.03
Rot. Bonds3

About (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124568997) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124568997
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCN(c3cccs3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)10-20-4-3-11(13(20)21)18-5-7-19(8-6-18)12-2-1-9-22-12/h1-2,9,11H,3-8,10H2/t11-/m0/s1
InChIKeyIVOFZMJPCXDGBL-NSHDSACASA-N
XLogP2.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124568997) is (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](N2CCN(c3cccs3)CC2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is IVOFZMJPCXDGBL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F3N3OS/c15-14(16,17)10-20-4-3-11(13(20)21)18-5-7-19(8-6-18)12-2-1-9-22-12/h1-2,9,11H,3-8,10H2/t11-/m0/s1.
What are the key properties of (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-thiophen-2-ylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124568997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).