2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid

C28H30ClF3N2O4 — CID 20796323

IUPAC2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H30ClF3N2O4/c1-37-20-2-3-25-22(15-20)27(23(29)17-33-25)24(32)4-5-28(16-26(35)36)6-8-34(9-7-28)10-11-38-21-13-18(30)12-19(31)14-21/h2-3,12-15,17,24H,4-11,16H2,1H3,(H,35,36)/t24-/m1/s1
InChIKeyMGHMMIFBDAEAPV-XMMPIXPASA-N
MW551.01 g/mol
LogP6.60
Rot. Bonds11

About 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid (PubChem CID 20796323) has the molecular formula C28H30ClF3N2O4 and a molecular weight of 551.01 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
PubChem CID20796323
Molecular FormulaC28H30ClF3N2O4
Molecular Weight551.01 g/mol
Exact Mass550.18
IUPAC Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H30ClF3N2O4/c1-37-20-2-3-25-22(15-20)27(23(29)17-33-25)24(32)4-5-28(16-26(35)36)6-8-34(9-7-28)10-11-38-21-13-18(30)12-19(31)14-21/h2-3,12-15,17,24H,4-11,16H2,1H3,(H,35,36)/t24-/m1/s1
InChIKeyMGHMMIFBDAEAPV-XMMPIXPASA-N
XLogP6.60
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 56.60
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-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
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
2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid
CID 22469231
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22469676
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22470190
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470904
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-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20797845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is MGHMMIFBDAEAPV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30ClF3N2O4/c1-37-20-2-3-25-22(15-20)27(23(29)17-33-25)24(32)4-5-28(16-26(35)36)6-8-34(9-7-28)10-11-38-21-13-18(30)12-19(31)14-21/h2-3,12-15,17,24H,4-11,16H2,1H3,(H,35,36)/t24-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid?
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 551.01 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20796323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).