(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C23H18F4N4O2S — CID 99174359

IUPAC(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H18F4N4O2S/c24-17-5-2-6-18-16(17)12-19(34-18)22(32)31-9-7-30(8-10-31)13-20-28-21(29-33-20)14-3-1-4-15(11-14)23(25,26)27/h1-6,11-12H,7-10,13H2
InChIKeySQFBQBGRZXOQDQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.07
Rot. Bonds4

About (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 99174359) has the molecular formula C23H18F4N4O2S and a molecular weight of 490.48 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID99174359
Molecular FormulaC23H18F4N4O2S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H18F4N4O2S/c24-17-5-2-6-18-16(17)12-19(34-18)22(32)31-9-7-30(8-10-31)13-20-28-21(29-33-20)14-3-1-4-15(11-14)23(25,26)27/h1-6,11-12H,7-10,13H2
InChIKeySQFBQBGRZXOQDQ-UHFFFAOYSA-N
XLogP5.07
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluoro-1-benzothiophen-2-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30215845
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
3-(2-fluorophenoxy)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134042285
(7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 17454255
1-[5-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,3-dihydroindol-1-yl]ethanone
CID 134042428
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 134042471

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 99174359) is (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is O=C(c1cc2c(F)cccc2s1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is SQFBQBGRZXOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c24-17-5-2-6-18-16(17)12-19(34-18)22(32)31-9-7-30(8-10-31)13-20-28-21(29-33-20)14-3-1-4-15(11-14)23(25,26)27/h1-6,11-12H,7-10,13H2.
What are the key properties of (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 490.48 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).