2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

C33H40F3N3O5S — CID 20798190

About 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 20798190) has the molecular formula C33H40F3N3O5S and a molecular weight of 647.76 g/mol. Its IUPAC name is 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• PubChem CID: 20798190
• Molecular Formula: C33H40F3N3O5S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.26
• IUPAC Name: 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C33H40F3N3O5S/c1-43-24-2-3-27-25(18-24)31(22(20-37-27)21-39-10-13-44-14-11-39)28(40)4-5-33(19-30(41)42)6-8-38(9-7-33)12-15-45-29-17-23(34)16-26(35)32(29)36/h2-3,16-18,20,28,40H,4-15,19,21H2,1H3,(H,41,42)/t28-/m1/s1
• InChIKey: XKGIHBNTCYHFMU-MUUNZHRXSA-N
• XLogP: 5.66
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 20798190) is 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The InChIKey is XKGIHBNTCYHFMU-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H40F3N3O5S/c1-43-24-2-3-27-25(18-24)31(22(20-37-27)21-39-10-13-44-14-11-39)28(40)4-5-33(19-30(41)42)6-8-38(9-7-33)12-15-45-29-17-23(34)16-26(35)32(29)36/h2-3,16-18,20,28,40H,4-15,19,21H2,1H3,(H,41,42)/t28-/m1/s1.

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

2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 647.76 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).