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

C23H22F3N3O3S — CID 52952307

IUPAC1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
SMILESO=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)19-13-16(29(31)32)5-6-20(19)28-11-8-15(9-12-28)27-10-7-21(30)18-14-33-22-4-2-1-3-17(18)22/h1-6,13-15,27H,7-12H2
InChIKeyQMTZVARKJRJYBY-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.66
Rot. Bonds7

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

1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one (PubChem CID 52952307) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
PubChem CID52952307
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
SMILESO=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)19-13-16(29(31)32)5-6-20(19)28-11-8-15(9-12-28)27-10-7-21(30)18-14-33-22-4-2-1-3-17(18)22/h1-6,13-15,27H,7-12H2
InChIKeyQMTZVARKJRJYBY-UHFFFAOYSA-N
XLogP5.66
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
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

rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
CID 52952304
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952200
4-[4-[[3-(1-Benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
CID 52952308
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
1-(Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
N-[2-(aminomethyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 149588224
3-[4-(4-Aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
CID 52952099
1-(1-Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one
CID 52952201
1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 52952203
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
CID 52952204

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one (CID 52952307) is 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one is O=C(CCNC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one?
The InChIKey is QMTZVARKJRJYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c24-23(25,26)19-13-16(29(31)32)5-6-20(19)28-11-8-15(9-12-28)27-10-7-21(30)18-14-33-22-4-2-1-3-17(18)22/h1-6,13-15,27H,7-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one has a molecular weight of 477.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 52952307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).