1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol

C23H24F4N2OS — CID 141109425

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
SMILESCC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(O)c1csc2ccc(F)cc12
InChIInChI=1S/C23H24F4N2OS/c1-15(22(30)20-14-31-21-6-5-17(24)12-19(20)21)13-28-7-9-29(10-8-28)18-4-2-3-16(11-18)23(25,26)27/h2-6,11-12,14-15,22,30H,7-10,13H2,1H3
InChIKeyXLVCDXWANULUMR-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.55
Rot. Bonds5

About 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol

1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 141109425) has the molecular formula C23H24F4N2OS and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
PubChem CID141109425
Molecular FormulaC23H24F4N2OS
Molecular Weight452.52 g/mol
Exact Mass452.15
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
SMILESCC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(O)c1csc2ccc(F)cc12
InChIInChI=1S/C23H24F4N2OS/c1-15(22(30)20-14-31-21-6-5-17(24)12-19(20)21)13-28-7-9-29(10-8-28)18-4-2-3-16(11-18)23(25,26)27/h2-6,11-12,14-15,22,30H,7-10,13H2,1H3
InChIKeyXLVCDXWANULUMR-UHFFFAOYSA-N
XLogP5.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (CID 141109425) is 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is CC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(O)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The InChIKey is XLVCDXWANULUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2OS/c1-15(22(30)20-14-31-21-6-5-17(24)12-19(20)21)13-28-7-9-29(10-8-28)18-4-2-3-16(11-18)23(25,26)27/h2-6,11-12,14-15,22,30H,7-10,13H2,1H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol has a molecular weight of 452.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 141109425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).