1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C22H20F3N3O3S — CID 71591300

IUPAC1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)18-13-15(28(30)31)5-6-19(18)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14H,7-12H2
InChIKeyRXGRNGFVHHWCPK-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.22
Rot. Bonds6

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

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 71591300) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID71591300
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)18-13-15(28(30)31)5-6-19(18)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14H,7-12H2
InChIKeyRXGRNGFVHHWCPK-UHFFFAOYSA-N
XLogP5.22
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 25098829
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
CID 86298921
1-(1-benzothiophen-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 11728223
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591339
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate
CID 150734821
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-(1-benzothiophen-3-yl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 52951871
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 71591300) is 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is RXGRNGFVHHWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-13-15(28(30)31)5-6-19(18)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14H,7-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 463.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).