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

C27H30ClF2N3O4 — CID 22470441

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C27H30ClF2N3O4/c1-37-20-2-3-23-21(15-20)25(22(28)16-32-23)24(34)4-5-27(26(35)36)6-9-33(10-7-27)11-8-31-19-13-17(29)12-18(30)14-19/h2-3,12-16,24,31,34H,4-11H2,1H3,(H,35,36)
InChIKeyDVMYTOHPRAZYJQ-UHFFFAOYSA-N
MW534.00 g/mol
LogP5.27
Rot. Bonds10

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 22470441) has the molecular formula C27H30ClF2N3O4 and a molecular weight of 534.00 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
PubChem CID22470441
Molecular FormulaC27H30ClF2N3O4
Molecular Weight534.00 g/mol
Exact Mass533.19
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C27H30ClF2N3O4/c1-37-20-2-3-23-21(15-20)25(22(28)16-32-23)24(34)4-5-27(26(35)36)6-9-33(10-7-27)11-8-31-19-13-17(29)12-18(30)14-19/h2-3,12-16,24,31,34H,4-11H2,1H3,(H,35,36)
InChIKeyDVMYTOHPRAZYJQ-UHFFFAOYSA-N
XLogP5.27
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22468775
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20798108
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22468836
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-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470191
4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20797928
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22469396
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 22470441) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
The InChIKey is DVMYTOHPRAZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-37-20-2-3-23-21(15-20)25(22(28)16-32-23)24(34)4-5-27(26(35)36)6-9-33(10-7-27)11-8-31-19-13-17(29)12-18(30)14-19/h2-3,12-16,24,31,34H,4-11H2,1H3,(H,35,36).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 534.00 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).