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

C27H29ClF2N2O4S — CID 22468836

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C27H29ClF2N2O4S/c1-36-18-3-5-22-19(15-18)25(20(28)16-31-22)23(33)6-7-27(26(34)35)8-10-32(11-9-27)12-13-37-24-14-17(29)2-4-21(24)30/h2-5,14-16,23,33H,6-13H2,1H3,(H,34,35)
InChIKeyUPTAHGUBQVMYBQ-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.95
Rot. Bonds10

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22468836) has the molecular formula C27H29ClF2N2O4S and a molecular weight of 551.06 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID22468836
Molecular FormulaC27H29ClF2N2O4S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C27H29ClF2N2O4S/c1-36-18-3-5-22-19(15-18)25(20(28)16-31-22)23(33)6-7-27(26(34)35)8-10-32(11-9-27)12-13-37-24-14-17(29)2-4-21(24)30/h2-5,14-16,23,33H,6-13H2,1H3,(H,34,35)
InChIKeyUPTAHGUBQVMYBQ-UHFFFAOYSA-N
XLogP5.95
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470191
methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate
CID 20798286
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 22469917
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
CID 20797506
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-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797606
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797405

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22468836) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is UPTAHGUBQVMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c1-36-18-3-5-22-19(15-18)25(20(28)16-31-22)23(33)6-7-27(26(34)35)8-10-32(11-9-27)12-13-37-24-14-17(29)2-4-21(24)30/h2-5,14-16,23,33H,6-13H2,1H3,(H,34,35).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 551.06 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 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-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22468836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).