N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

C29H31F9N4O6S — CID 175909617

About N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175909617) has the molecular formula C29H31F9N4O6S and a molecular weight of 734.64 g/mol. Its IUPAC name is N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175909617
• Molecular Formula: C29H31F9N4O6S
• Molecular Weight: 734.64 g/mol
• Exact Mass: 734.18
• IUPAC Name: N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(Nc1cccc2ccc(CNCCCN3CCCCC3)nc12)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H29F3N4O2S.2C2HF3O2/c26-25(27,28)20-9-12-22(13-10-20)35(33,34)31-23-7-4-6-19-8-11-21(30-24(19)23)18-29-14-5-17-32-15-2-1-3-16-32;2*3-2(4,5)1(6)7/h4,6-13,29,31H,1-3,5,14-18H2;2*(H,6,7)
• InChIKey: CHSKWBZQYFOHPA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 175909617) is N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(Nc1cccc2ccc(CNCCCN3CCCCC3)nc12)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CHSKWBZQYFOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S.2C2HF3O2/c26-25(27,28)20-9-12-22(13-10-20)35(33,34)31-23-7-4-6-19-8-11-21(30-24(19)23)18-29-14-5-17-32-15-2-1-3-16-32;2*3-2(4,5)1(6)7/h4,6-13,29,31H,1-3,5,14-18H2;2*(H,6,7).

What are the key properties of N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 734.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175909617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).