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

C22H20F3N3O3S — CID 52952304

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

1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one (PubChem CID 52952304) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
• PubChem CID: 52952304
• Molecular Formula: C22H20F3N3O3S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.12
• IUPAC Name: 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
• SMILES: O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1)c1csc2ccccc12
• InChI: InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-11-15(28(30)31)5-6-19(18)27-10-8-14(12-27)26-9-7-20(29)17-13-32-21-4-2-1-3-16(17)21/h1-6,11,13-14,26H,7-10,12H2/t14-/m0/s1
• InChIKey: QUZXJJNRZJWDOO-AWEZNQCLSA-N
• XLogP: 5.27
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one?

The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one (CID 52952304) is 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one.

What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one?

The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one is O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1)c1csc2ccccc12.

What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one?

The InChIKey is QUZXJJNRZJWDOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-11-15(28(30)31)5-6-19(18)27-10-8-14(12-27)26-9-7-20(29)17-13-32-21-4-2-1-3-16(17)21/h1-6,11,13-14,26H,7-10,12H2/t14-/m0/s1.

What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one?

1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one has a molecular weight of 463.48 g/mol, XLogP of 5.27, 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-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one is sourced from PubChem (CID 52952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).