3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide

C25H26Cl3N5OS — CID 139519224

About 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide

3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide (PubChem CID 139519224) has the molecular formula C25H26Cl3N5OS and a molecular weight of 550.94 g/mol. Its IUPAC name is 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
• PubChem CID: 139519224
• Molecular Formula: C25H26Cl3N5OS
• Molecular Weight: 550.94 g/mol
• Exact Mass: 549.09
• IUPAC Name: 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
• SMILES: O=C(CC(c1ccccc1)N1CCCC1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H26Cl3N5OS/c26-25(27,28)23(32-24(35)30-19-12-6-10-18-11-7-13-29-22(18)19)31-21(34)16-20(33-14-4-5-15-33)17-8-2-1-3-9-17/h1-3,6-13,20,23H,4-5,14-16H2,(H,31,34)(H2,30,32,35)
• InChIKey: FOQPJJUCWJIFIR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?

The IUPAC name of 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide (CID 139519224) is 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide.

What is the SMILES notation for 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?

The canonical SMILES for 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide is O=C(CC(c1ccccc1)N1CCCC1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl.

What is the InChIKey of 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?

The InChIKey is FOQPJJUCWJIFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N5OS/c26-25(27,28)23(32-24(35)30-19-12-6-10-18-11-7-13-29-22(18)19)31-21(34)16-20(33-14-4-5-15-33)17-8-2-1-3-9-17/h1-3,6-13,20,23H,4-5,14-16H2,(H,31,34)(H2,30,32,35).

What are the key properties of 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?

3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide has a molecular weight of 550.94 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide is sourced from PubChem (CID 139519224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).