4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid

C29H33F4N3O4 — CID 22471675

IUPAC4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H33F4N3O4/c1-35(2)25-17-34-24-5-4-19(39-3)16-20(24)26(25)21(31)6-7-29(28(37)38)8-10-36(11-9-29)12-13-40-27-22(32)14-18(30)15-23(27)33/h4-5,14-17,21H,6-13H2,1-3H3,(H,37,38)
InChIKeyJVJHTNYAJWVSLK-UHFFFAOYSA-N
MW563.59 g/mol
LogP5.76
Rot. Bonds11

About 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 22471675) has the molecular formula C29H33F4N3O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
PubChem CID22471675
Molecular FormulaC29H33F4N3O4
Molecular Weight563.59 g/mol
Exact Mass563.24
IUPAC Name4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H33F4N3O4/c1-35(2)25-17-34-24-5-4-19(39-3)16-20(24)26(25)21(31)6-7-29(28(37)38)8-10-36(11-9-29)12-13-40-27-22(32)14-18(30)15-23(27)33/h4-5,14-17,21H,6-13H2,1-3H3,(H,37,38)
InChIKeyJVJHTNYAJWVSLK-UHFFFAOYSA-N
XLogP5.76
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471400
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22470576
4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 20797745
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22470011
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 22470492
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20798016
4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20797803
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20796264
4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 20796707
4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20796870
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22469993

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 22471675) is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The InChIKey is JVJHTNYAJWVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N3O4/c1-35(2)25-17-34-24-5-4-19(39-3)16-20(24)26(25)21(31)6-7-29(28(37)38)8-10-36(11-9-29)12-13-40-27-22(32)14-18(30)15-23(27)33/h4-5,14-17,21H,6-13H2,1-3H3,(H,37,38).
What are the key properties of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 563.59 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).