2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C28H31ClF2N2O3S — CID 22597892

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4cc(F)cc(F)c4)CC3CC(=O)O)c2c1
InChIInChI=1S/C28H31ClF2N2O3S/c1-36-22-5-6-27-25(15-22)24(26(29)16-32-27)4-2-3-18-7-8-33(17-19(18)11-28(34)35)9-10-37-23-13-20(30)12-21(31)14-23/h5-6,12-16,18-19H,2-4,7-11,17H2,1H3,(H,34,35)
InChIKeyUMWFZRPYBVAEIK-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.70
Rot. Bonds11

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 22597892) has the molecular formula C28H31ClF2N2O3S and a molecular weight of 549.08 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID22597892
Molecular FormulaC28H31ClF2N2O3S
Molecular Weight549.08 g/mol
Exact Mass548.17
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4cc(F)cc(F)c4)CC3CC(=O)O)c2c1
InChIInChI=1S/C28H31ClF2N2O3S/c1-36-22-5-6-27-25(15-22)24(26(29)16-32-27)4-2-3-18-7-8-33(17-19(18)11-28(34)35)9-10-37-23-13-20(30)12-21(31)14-23/h5-6,12-16,18-19H,2-4,7-11,17H2,1H3,(H,34,35)
InChIKeyUMWFZRPYBVAEIK-UHFFFAOYSA-N
XLogP6.70
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22643929
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 10278774
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
CID 22597973
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
CID 22597944
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597911
2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174522
2-[(3R,4R)-1-[2-(3-chlorophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176154
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22597893
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741
2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174117
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22597922
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 22597892) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4cc(F)cc(F)c4)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is UMWFZRPYBVAEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N2O3S/c1-36-22-5-6-27-25(15-22)24(26(29)16-32-27)4-2-3-18-7-8-33(17-19(18)11-28(34)35)9-10-37-23-13-20(30)12-21(31)14-23/h5-6,12-16,18-19H,2-4,7-11,17H2,1H3,(H,34,35).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 549.08 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 22597892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).