4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

C27H29ClF2N2O3S — CID 22469102

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C27H29ClF2N2O3S/c1-35-18-7-8-24-20(16-18)19(21(28)17-31-24)4-3-9-27(26(33)34)10-12-32(13-11-27)14-15-36-25-22(29)5-2-6-23(25)30/h2,5-8,16-17H,3-4,9-15H2,1H3,(H,33,34)
InChIKeyISDVWBTVIGLWGH-UHFFFAOYSA-N
MW535.06 g/mol
LogP6.46
Rot. Bonds10

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22469102) has the molecular formula C27H29ClF2N2O3S and a molecular weight of 535.06 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID22469102
Molecular FormulaC27H29ClF2N2O3S
Molecular Weight535.06 g/mol
Exact Mass534.16
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C27H29ClF2N2O3S/c1-35-18-7-8-24-20(16-18)19(21(28)17-31-24)4-3-9-27(26(33)34)10-12-32(13-11-27)14-15-36-25-22(29)5-2-6-23(25)30/h2,5-8,16-17H,3-4,9-15H2,1H3,(H,33,34)
InChIKeyISDVWBTVIGLWGH-UHFFFAOYSA-N
XLogP6.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22468784
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
CID 90923145
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797349
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22468590
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22469102) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4c(F)cccc4F)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is ISDVWBTVIGLWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O3S/c1-35-18-7-8-24-20(16-18)19(21(28)17-31-24)4-3-9-27(26(33)34)10-12-32(13-11-27)14-15-36-25-22(29)5-2-6-23(25)30/h2,5-8,16-17H,3-4,9-15H2,1H3,(H,33,34).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 535.06 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).