2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid

C31H33F4N3O3 — CID 70019932

About 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid

2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (PubChem CID 70019932) has the molecular formula C31H33F4N3O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• PubChem CID: 70019932
• Molecular Formula: C31H33F4N3O3
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(N(C)C)c([C@@H](F)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C31H33F4N3O3/c1-37(2)27-19-36-26-7-6-21(41-3)17-22(26)29(27)23(32)8-9-31(18-28(39)40)10-13-38(14-11-31)12-4-5-20-15-24(33)30(35)25(34)16-20/h6-7,15-17,19,23H,8-14,18H2,1-3H3,(H,39,40)/t23-/m0/s1
• InChIKey: OSFGWSDIOTWSME-QHCPKHFHSA-N
• XLogP: 6.13
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (CID 70019932) is 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(N(C)C)c([C@@H](F)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is OSFGWSDIOTWSME-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33F4N3O3/c1-37(2)27-19-36-26-7-6-21(41-3)17-22(26)29(27)23(32)8-9-31(18-28(39)40)10-13-38(14-11-31)12-4-5-20-15-24(33)30(35)25(34)16-20/h6-7,15-17,19,23H,8-14,18H2,1-3H3,(H,39,40)/t23-/m0/s1.

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

2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid has a molecular weight of 571.62 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70019932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).