2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

C28H31ClF2N2O3S — CID 22471401

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCSc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H31ClF2N2O3S/c1-36-20-4-7-25-22(16-20)27(23(29)18-32-25)24(31)8-9-28(17-26(34)35)10-12-33(13-11-28)14-15-37-21-5-2-19(30)3-6-21/h2-7,16,18,24H,8-15,17H2,1H3,(H,34,35)
InChIKeyZXSWICZPLHEJRN-UHFFFAOYSA-N
MW549.08 g/mol
LogP7.18
Rot. Bonds11

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 22471401) 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)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
PubChem CID22471401
Molecular FormulaC28H31ClF2N2O3S
Molecular Weight549.08 g/mol
Exact Mass548.17
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCSc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H31ClF2N2O3S/c1-36-20-4-7-25-22(16-20)27(23(29)18-32-25)24(31)8-9-28(17-26(34)35)10-12-33(13-11-28)14-15-37-21-5-2-19(30)3-6-21/h2-7,16,18,24H,8-15,17H2,1H3,(H,34,35)
InChIKeyZXSWICZPLHEJRN-UHFFFAOYSA-N
XLogP7.18
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 ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20796323
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 20796394
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797375
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 20796439
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22470937
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470225
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 22471401) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCSc4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The InChIKey is ZXSWICZPLHEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N2O3S/c1-36-20-4-7-25-22(16-20)27(23(29)18-32-25)24(31)8-9-28(17-26(34)35)10-12-33(13-11-28)14-15-37-21-5-2-19(30)3-6-21/h2-7,16,18,24H,8-15,17H2,1H3,(H,34,35).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 549.08 g/mol, XLogP of 7.18, 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)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).