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

C32H39F3N4O4 — CID 20797178

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

1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid (PubChem CID 20797178) has the molecular formula C32H39F3N4O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid
• PubChem CID: 20797178
• Molecular Formula: C32H39F3N4O4
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.29
• IUPAC Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C32H39F3N4O4/c1-42-26-2-3-29-27(19-26)30(22(20-37-29)21-39-12-14-43-15-13-39)28(35)4-5-32(31(40)41)6-9-38(10-7-32)11-8-36-25-17-23(33)16-24(34)18-25/h2-3,16-20,28,36H,4-15,21H2,1H3,(H,40,41)/t28-/m1/s1
• InChIKey: YBWSIJSIWZFBOS-MUUNZHRXSA-N
• XLogP: 5.42
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid (CID 20797178) is 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.

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

The InChIKey is YBWSIJSIWZFBOS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39F3N4O4/c1-42-26-2-3-29-27(19-26)30(22(20-37-29)21-39-12-14-43-15-13-39)28(35)4-5-32(31(40)41)6-9-38(10-7-32)11-8-36-25-17-23(33)16-24(34)18-25/h2-3,16-20,28,36H,4-15,21H2,1H3,(H,40,41)/t28-/m1/s1.

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

1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid has a molecular weight of 600.68 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).