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

C30H36F4N4O3 — CID 20796717

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

2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 20796717) has the molecular formula C30H36F4N4O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 20796717
• Molecular Formula: C30H36F4N4O3
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CC(=O)O)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C30H36F4N4O3/c1-37(2)26-18-36-25-5-4-20(41-3)16-21(25)28(26)22(31)6-7-30(17-27(39)40)8-11-38(12-9-30)13-10-35-19-14-23(32)29(34)24(33)15-19/h4-5,14-16,18,22,35H,6-13,17H2,1-3H3,(H,39,40)/t22-/m1/s1
• InChIKey: NPMYAJRELONSAM-JOCHJYFZSA-N
• XLogP: 6.19
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (CID 20796717) is 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

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

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

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

The InChIKey is NPMYAJRELONSAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36F4N4O3/c1-37(2)26-18-36-25-5-4-20(41-3)16-21(25)28(26)22(31)6-7-30(17-27(39)40)8-11-38(12-9-30)13-10-35-19-14-23(32)29(34)24(33)15-19/h4-5,14-16,18,22,35H,6-13,17H2,1-3H3,(H,39,40)/t22-/m1/s1.

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

2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 576.64 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20796717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).