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

C₃₀H₃₇F₃N₄O₃ — CID 22468673

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

2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid (PubChem CID 22468673) has the molecular formula C₃₀H₃₇F₃N₄O₃ and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
• PubChem CID: 22468673
• Molecular Formula: C₃₀H₃₇F₃N₄O₃
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(N(C)C)c(C(F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C30H37F3N4O3/c1-36(2)27-19-35-26-5-4-23(40-3)17-24(26)29(27)25(33)6-7-30(18-28(38)39)8-11-37(12-9-30)13-10-34-22-15-20(31)14-21(32)16-22/h4-5,14-17,19,25,34H,6-13,18H2,1-3H3,(H,38,39)
• InChIKey: KCMDTEPXIYJHHJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid (CID 22468673) is 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(N(C)C)c(C(F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.

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

The InChIKey is KCMDTEPXIYJHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-36(2)27-19-35-26-5-4-23(40-3)17-24(26)29(27)25(33)6-7-30(18-28(38)39)8-11-37(12-9-30)13-10-34-22-15-20(31)14-21(32)16-22/h4-5,14-17,19,25,34H,6-13,18H2,1-3H3,(H,38,39).

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

2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid has a molecular weight of 558.65 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22468673 — identifiers, structure, computed properties (public domain)

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