2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

C33H40F4N4O4 — CID 22470057

About 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 22470057) has the molecular formula C33H40F4N4O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 22470057
• Molecular Formula: C33H40F4N4O4
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.30
• IUPAC Name: 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C33H40F4N4O4/c1-44-24-2-3-28-25(18-24)31(22(20-39-28)21-41-12-14-45-15-13-41)26(35)4-5-33(19-30(42)43)6-9-40(10-7-33)11-8-38-29-17-23(34)16-27(36)32(29)37/h2-3,16-18,20,26,38H,4-15,19,21H2,1H3,(H,42,43)
• InChIKey: REAOHEKVMQZLEK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (CID 22470057) is 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

The InChIKey is REAOHEKVMQZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N4O4/c1-44-24-2-3-28-25(18-24)31(22(20-39-28)21-41-12-14-45-15-13-41)26(35)4-5-33(19-30(42)43)6-9-40(10-7-33)11-8-38-29-17-23(34)16-27(36)32(29)37/h2-3,16-18,20,26,38H,4-15,19,21H2,1H3,(H,42,43).

What are the key properties of 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?

2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 632.70 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).