4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid

C27H29ClF3N3O3 — CID 20796327

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C27H29ClF3N3O3/c1-37-20-2-3-24-21(15-20)25(22(28)16-33-24)23(31)4-5-27(26(35)36)6-9-34(10-7-27)11-8-32-19-13-17(29)12-18(30)14-19/h2-3,12-16,23,32H,4-11H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyXGCOAOHOWBLYJF-HSZRJFAPSA-N
MW535.99 g/mol
LogP6.24
Rot. Bonds10

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 20796327) has the molecular formula C27H29ClF3N3O3 and a molecular weight of 535.99 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
PubChem CID20796327
Molecular FormulaC27H29ClF3N3O3
Molecular Weight535.99 g/mol
Exact Mass535.18
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C27H29ClF3N3O3/c1-37-20-2-3-24-21(15-20)25(22(28)16-33-24)23(31)4-5-27(26(35)36)6-9-34(10-7-27)11-8-32-19-13-17(29)12-18(30)14-19/h2-3,12-16,23,32H,4-11H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyXGCOAOHOWBLYJF-HSZRJFAPSA-N
XLogP6.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22468775
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
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
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797002
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22470986
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468620

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 20796327) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The InChIKey is XGCOAOHOWBLYJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClF3N3O3/c1-37-20-2-3-24-21(15-20)25(22(28)16-33-24)23(31)4-5-27(26(35)36)6-9-34(10-7-27)11-8-32-19-13-17(29)12-18(30)14-19/h2-3,12-16,23,32H,4-11H2,1H3,(H,35,36)/t23-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 535.99 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).