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

C22H20F4N2OS — CID 132991427

IUPAC1-(5-fluoro-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)c1csc2ccc(F)cc12
InChIInChI=1S/C22H20F4N2OS/c23-16-3-6-21-18(13-16)19(14-30-21)20(29)7-8-27-9-11-28(12-10-27)17-4-1-15(2-5-17)22(24,25)26/h1-6,13-14H,7-12H2
InChIKeySCHNVWXZTRRBPP-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.45
Rot. Bonds5

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

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 132991427) has the molecular formula C22H20F4N2OS and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID132991427
Molecular FormulaC22H20F4N2OS
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC Name1-(5-fluoro-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)c1csc2ccc(F)cc12
InChIInChI=1S/C22H20F4N2OS/c23-16-3-6-21-18(13-16)19(14-30-21)20(29)7-8-27-9-11-28(12-10-27)17-4-1-15(2-5-17)22(24,25)26/h1-6,13-14H,7-12H2
InChIKeySCHNVWXZTRRBPP-UHFFFAOYSA-N
XLogP5.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 132991427) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(5-fluoro-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)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is SCHNVWXZTRRBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2OS/c23-16-3-6-21-18(13-16)19(14-30-21)20(29)7-8-27-9-11-28(12-10-27)17-4-1-15(2-5-17)22(24,25)26/h1-6,13-14H,7-12H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 436.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 132991427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).