1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C23H23F3N2OS — CID 141109416

IUPAC1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1csc2ccccc12
InChIInChI=1S/C23H23F3N2OS/c1-16(22(29)20-15-30-21-8-3-2-7-19(20)21)14-27-9-11-28(12-10-27)18-6-4-5-17(13-18)23(24,25)26/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyDKRSCBBCOZXGFR-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.56
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 141109416) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID141109416
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1csc2ccccc12
InChIInChI=1S/C23H23F3N2OS/c1-16(22(29)20-15-30-21-8-3-2-7-19(20)21)14-27-9-11-28(12-10-27)18-6-4-5-17(13-18)23(24,25)26/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyDKRSCBBCOZXGFR-UHFFFAOYSA-N
XLogP5.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 141109416) is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is DKRSCBBCOZXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-16(22(29)20-15-30-21-8-3-2-7-19(20)21)14-27-9-11-28(12-10-27)18-6-4-5-17(13-18)23(24,25)26/h2-8,13,15-16H,9-12,14H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 432.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 141109416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).