4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid

C28H32ClFN2O4S — CID 20796300

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H32ClFN2O4S/c1-35-19-7-8-23-20(17-19)26(21(29)18-31-23)22(30)9-10-28(27(33)34)11-13-32(14-12-28)15-16-37-25-6-4-3-5-24(25)36-2/h3-8,17-18,22H,9-16H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyBCIGSDOCNNVUNX-JOCHJYFZSA-N
MW547.09 g/mol
LogP6.66
Rot. Bonds11

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 20796300) has the molecular formula C28H32ClFN2O4S and a molecular weight of 547.09 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID20796300
Molecular FormulaC28H32ClFN2O4S
Molecular Weight547.09 g/mol
Exact Mass546.18
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H32ClFN2O4S/c1-35-19-7-8-23-20(17-19)26(21(29)18-31-23)22(30)9-10-28(27(33)34)11-13-32(14-12-28)15-16-37-25-6-4-3-5-24(25)36-2/h3-8,17-18,22H,9-16H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyBCIGSDOCNNVUNX-JOCHJYFZSA-N
XLogP6.66
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 22469917
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20796476
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
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-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate
CID 20798286
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-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468842
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470191

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 20796300) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is BCIGSDOCNNVUNX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32ClFN2O4S/c1-35-19-7-8-23-20(17-19)26(21(29)18-31-23)22(30)9-10-28(27(33)34)11-13-32(14-12-28)15-16-37-25-6-4-3-5-24(25)36-2/h3-8,17-18,22H,9-16H2,1-2H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 547.09 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).