4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

C33H35F4N3O4 — CID 20797198

About 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 20797198) has the molecular formula C33H35F4N3O4 and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• PubChem CID: 20797198
• Molecular Formula: C33H35F4N3O4
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.26
• IUPAC Name: 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C33H35F4N3O4/c1-43-25-4-5-29-26(19-25)30(23(20-38-29)21-40-13-15-44-16-14-40)27(35)6-7-33(32(41)42)8-11-39(12-9-33)10-2-3-22-17-24(34)18-28(36)31(22)37/h4-5,17-20,27H,6-16,21H2,1H3,(H,41,42)/t27-/m1/s1
• InChIKey: UAMRYBXJAIGBGK-HHHXNRCGSA-N
• XLogP: 5.50
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (CID 20797198) is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The InChIKey is UAMRYBXJAIGBGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H35F4N3O4/c1-43-25-4-5-29-26(19-25)30(23(20-38-29)21-40-13-15-44-16-14-40)27(35)6-7-33(32(41)42)8-11-39(12-9-33)10-2-3-22-17-24(34)18-28(36)31(22)37/h4-5,17-20,27H,6-16,21H2,1H3,(H,41,42)/t27-/m1/s1.

What are the key properties of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).