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

C23H25F3N2OS — CID 141109417

IUPAC1-(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)c1csc2ccccc12
InChIInChI=1S/C23H25F3N2OS/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/h2-8,13,15-16,22,29H,9-12,14H2,1H3
InChIKeyLVVBCKNUBKXLRI-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.41
Rot. Bonds5

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

1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 141109417) has the molecular formula C23H25F3N2OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
PubChem CID141109417
Molecular FormulaC23H25F3N2OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name1-(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)c1csc2ccccc12
InChIInChI=1S/C23H25F3N2OS/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/h2-8,13,15-16,22,29H,9-12,14H2,1H3
InChIKeyLVVBCKNUBKXLRI-UHFFFAOYSA-N
XLogP5.41
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (CID 141109417) is 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(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)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The InChIKey is LVVBCKNUBKXLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2OS/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/h2-8,13,15-16,22,29H,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-ol?
1-(1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol has a molecular weight of 434.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 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-ol is sourced from PubChem (CID 141109417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).