2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate

C28H30ClF2N2O4- — CID 22468938

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)[O-])CCN(CCOc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C28H31ClF2N2O4/c1-36-20-5-7-25-22(16-20)21(23(29)18-32-25)3-2-8-28(17-27(34)35)9-11-33(12-10-28)13-14-37-26-15-19(30)4-6-24(26)31/h4-7,15-16,18H,2-3,8-14,17H2,1H3,(H,34,35)/p-1
InChIKeyBYFXJDITFFSXAQ-UHFFFAOYSA-M
MW532.01 g/mol
LogP4.80
Rot. Bonds11

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate (PubChem CID 22468938) has the molecular formula C28H30ClF2N2O4- and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate
PubChem CID22468938
Molecular FormulaC28H30ClF2N2O4-
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)[O-])CCN(CCOc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C28H31ClF2N2O4/c1-36-20-5-7-25-22(16-20)21(23(29)18-32-25)3-2-8-28(17-27(34)35)9-11-33(12-10-28)13-14-37-26-15-19(30)4-6-24(26)31/h4-7,15-16,18H,2-3,8-14,17H2,1H3,(H,34,35)/p-1
InChIKeyBYFXJDITFFSXAQ-UHFFFAOYSA-M
XLogP4.80
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22468939
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22470683
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 22470936
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 22469262
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22468590
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470004
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22469252

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate (CID 22468938) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate is COc1ccc2ncc(Cl)c(CCCC3(CC(=O)[O-])CCN(CCOc4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate?
The InChIKey is BYFXJDITFFSXAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31ClF2N2O4/c1-36-20-5-7-25-22(16-20)21(23(29)18-32-25)3-2-8-28(17-27(34)35)9-11-33(12-10-28)13-14-37-26-15-19(30)4-6-24(26)31/h4-7,15-16,18H,2-3,8-14,17H2,1H3,(H,34,35)/p-1.
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate has a molecular weight of 532.01 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 22468938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).