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

C22H21F3N2OS — CID 162674749

IUPAC1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C22H21F3N2OS/c23-22(24,25)16-5-7-17(8-6-16)27-13-11-26(12-14-27)10-9-20(28)19-15-29-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2
InChIKeyLBHJKHRXKWVCNX-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.32
Rot. Bonds5

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

1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 162674749) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID162674749
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C22H21F3N2OS/c23-22(24,25)16-5-7-17(8-6-16)27-13-11-26(12-14-27)10-9-20(28)19-15-29-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2
InChIKeyLBHJKHRXKWVCNX-UHFFFAOYSA-N
XLogP5.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 132991428
4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide
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1-(4-Fluorophenyl)-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 162674749) is 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is LBHJKHRXKWVCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c23-22(24,25)16-5-7-17(8-6-16)27-13-11-26(12-14-27)10-9-20(28)19-15-29-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.48 g/mol, XLogP of 5.32, 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)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162674749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).