1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

C28H33F2N3O4 — CID 22471019

IUPAC1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F2N3O4/c1-37-23-4-5-26-25(16-23)24(19(18-34)17-32-26)3-2-6-28(27(35)36)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h4-5,13-17,31,34H,2-3,6-12,18H2,1H3,(H,35,36)
InChIKeyDDBYLBCEHNNUSL-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.62
Rot. Bonds11

About 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (PubChem CID 22471019) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
PubChem CID22471019
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F2N3O4/c1-37-23-4-5-26-25(16-23)24(19(18-34)17-32-26)3-2-6-28(27(35)36)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h4-5,13-17,31,34H,2-3,6-12,18H2,1H3,(H,35,36)
InChIKeyDDBYLBCEHNNUSL-UHFFFAOYSA-N
XLogP4.62
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 22470175
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22469843
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22470522
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22471292
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22469396
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797002
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
N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 22470286
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468615

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (CID 22471019) is 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The InChIKey is DDBYLBCEHNNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-37-23-4-5-26-25(16-23)24(19(18-34)17-32-26)3-2-6-28(27(35)36)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h4-5,13-17,31,34H,2-3,6-12,18H2,1H3,(H,35,36).
What are the key properties of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).