6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid

C48H47Cl4F5N6O7 — CID 161219976

About 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161219976) has the molecular formula C48H47Cl4F5N6O7 and a molecular weight of 1056.74 g/mol. Its IUPAC name is 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161219976
• Molecular Formula: C48H47Cl4F5N6O7
• Molecular Weight: 1056.74 g/mol
• Exact Mass: 1054.22
• IUPAC Name: 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NC1CCN(CCCOc2ccc(Cl)c(F)c2)C1.O=C(NC1CCN(CCCOc2ccc(Cl)c(F)c2)C1)c1ccc2cc(Cl)ccc2n1.O=C(O)C(F)(F)F.O=C(O)c1ccc2cc(Cl)ccc2n1
• InChI: InChI=1S/C23H22Cl2FN3O2.C13H18ClFN2O.C10H6ClNO2.C2HF3O2/c24-16-3-7-21-15(12-16)2-6-22(28-21)23(30)27-17-8-10-29(14-17)9-1-11-31-18-4-5-19(25)20(26)13-18;14-12-3-2-11(8-13(12)15)18-7-1-5-17-6-4-10(16)9-17;11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14;3-2(4,5)1(6)7/h2-7,12-13,17H,1,8-11,14H2,(H,27,30);2-3,8,10H,1,4-7,9,16H2;1-5H,(H,13,14);(H,6,7)
• InChIKey: QQVDOBWZOQWMOM-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.74
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161219976) is 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid is NC1CCN(CCCOc2ccc(Cl)c(F)c2)C1.O=C(NC1CCN(CCCOc2ccc(Cl)c(F)c2)C1)c1ccc2cc(Cl)ccc2n1.O=C(O)C(F)(F)F.O=C(O)c1ccc2cc(Cl)ccc2n1.

What is the InChIKey of 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QQVDOBWZOQWMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O2.C13H18ClFN2O.C10H6ClNO2.C2HF3O2/c24-16-3-7-21-15(12-16)2-6-22(28-21)23(30)27-17-8-10-29(14-17)9-1-11-31-18-4-5-19(25)20(26)13-18;14-12-3-2-11(8-13(12)15)18-7-1-5-17-6-4-10(16)9-17;11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14;3-2(4,5)1(6)7/h2-7,12-13,17H,1,8-11,14H2,(H,27,30);2-3,8,10H,1,4-7,9,16H2;1-5H,(H,13,14);(H,6,7).

What are the key properties of 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?

6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1056.74 g/mol, XLogP of 10.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161219976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).