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

C26H29ClFN3O3S — CID 20796391

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccncc4)CC3)c2c1
InChIInChI=1S/C26H29ClFN3O3S/c1-34-18-2-3-23-20(16-18)24(21(27)17-30-23)22(28)4-7-26(25(32)33)8-12-31(13-9-26)14-15-35-19-5-10-29-11-6-19/h2-3,5-6,10-11,16-17,22H,4,7-9,12-15H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyCUMZHDHOMXZZDP-JOCHJYFZSA-N
MW518.05 g/mol
LogP6.04
Rot. Bonds10

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid (PubChem CID 20796391) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
PubChem CID20796391
Molecular FormulaC26H29ClFN3O3S
Molecular Weight518.05 g/mol
Exact Mass517.16
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccncc4)CC3)c2c1
InChIInChI=1S/C26H29ClFN3O3S/c1-34-18-2-3-23-20(16-18)24(21(27)17-30-23)22(28)4-7-26(25(32)33)8-12-31(13-9-26)14-15-35-19-5-10-29-11-6-19/h2-3,5-6,10-11,16-17,22H,4,7-9,12-15H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyCUMZHDHOMXZZDP-JOCHJYFZSA-N
XLogP6.04
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
CID 20796392
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
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-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-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471662
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797610
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
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]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22470076

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid (CID 20796391) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccncc4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid?
The InChIKey is CUMZHDHOMXZZDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-34-18-2-3-23-20(16-18)24(21(27)17-30-23)22(28)4-7-26(25(32)33)8-12-31(13-9-26)14-15-35-19-5-10-29-11-6-19/h2-3,5-6,10-11,16-17,22H,4,7-9,12-15H2,1H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid has a molecular weight of 518.05 g/mol, XLogP of 6.04, 10 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-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20796391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).