2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

C30H37F3N4O4 — CID 22471670

About 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 22471670) has the molecular formula C30H37F3N4O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 22471670
• Molecular Formula: C30H37F3N4O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(N(C)C)c(C(O)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C30H37F3N4O4/c1-36(2)25-18-35-23-5-4-20(41-3)16-21(23)28(25)26(38)6-7-30(17-27(39)40)8-11-37(12-9-30)13-10-34-24-15-19(31)14-22(32)29(24)33/h4-5,14-16,18,26,34,38H,6-13,17H2,1-3H3,(H,39,40)
• InChIKey: RSOBZOGQDPVBGM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (CID 22471670) is 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(N(C)C)c(C(O)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The InChIKey is RSOBZOGQDPVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O4/c1-36(2)25-18-35-23-5-4-20(41-3)16-21(23)28(25)26(38)6-7-30(17-27(39)40)8-11-37(12-9-30)13-10-34-24-15-19(31)14-22(32)29(24)33/h4-5,14-16,18,26,34,38H,6-13,17H2,1-3H3,(H,39,40).

What are the key properties of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 574.64 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).