2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid

C29H34F2N2O5 — CID 22469231

IUPAC2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C29H34F2N2O5/c1-19-18-32-25-4-3-22(37-2)16-24(25)28(19)26(34)5-6-29(17-27(35)36)7-9-33(10-8-29)11-12-38-23-14-20(30)13-21(31)15-23/h3-4,13-16,18,26,34H,5-12,17H2,1-2H3,(H,35,36)
InChIKeyNMOMQPGOWZVTSA-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.28
Rot. Bonds11

About 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid

2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid (PubChem CID 22469231) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid
PubChem CID22469231
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C29H34F2N2O5/c1-19-18-32-25-4-3-22(37-2)16-24(25)28(19)26(34)5-6-29(17-27(35)36)7-9-33(10-8-29)11-12-38-23-14-20(30)13-21(31)15-23/h3-4,13-16,18,26,34H,5-12,17H2,1-2H3,(H,35,36)
InChIKeyNMOMQPGOWZVTSA-UHFFFAOYSA-N
XLogP5.28
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797766
3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470928
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22471093
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22469544
2-[4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20798182
2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 20798178
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
3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22468580
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20798163
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471400

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(C)c(C(O)CCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid?
The InChIKey is NMOMQPGOWZVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-19-18-32-25-4-3-22(37-2)16-24(25)28(19)26(34)5-6-29(17-27(35)36)7-9-33(10-8-29)11-12-38-23-14-20(30)13-21(31)15-23/h3-4,13-16,18,26,34H,5-12,17H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid?
2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid has a molecular weight of 528.60 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).