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

C30H36ClFN2O3 — CID 22469676

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C30H36ClFN2O3/c1-37-23-10-11-27-24(19-23)29(25(31)21-33-27)26(32)12-13-30(20-28(35)36)14-17-34(18-15-30)16-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-11,19,21,26H,5-6,9,12-18,20H2,1H3,(H,35,36)
InChIKeyZZXZSKYYKOJVLQ-UHFFFAOYSA-N
MW527.08 g/mol
LogP7.27
Rot. Bonds12

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid (PubChem CID 22469676) has the molecular formula C30H36ClFN2O3 and a molecular weight of 527.08 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
PubChem CID22469676
Molecular FormulaC30H36ClFN2O3
Molecular Weight527.08 g/mol
Exact Mass526.24
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C30H36ClFN2O3/c1-37-23-10-11-27-24(19-23)29(25(31)21-33-27)26(32)12-13-30(20-28(35)36)14-17-34(18-15-30)16-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-11,19,21,26H,5-6,9,12-18,20H2,1H3,(H,35,36)
InChIKeyZZXZSKYYKOJVLQ-UHFFFAOYSA-N
XLogP7.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.08
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22468833
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470904
2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
CID 22471620
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-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
CID 20796650
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
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 20796577
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid (CID 22469676) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCCc4ccccc4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid?
The InChIKey is ZZXZSKYYKOJVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN2O3/c1-37-23-10-11-27-24(19-23)29(25(31)21-33-27)26(32)12-13-30(20-28(35)36)14-17-34(18-15-30)16-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-11,19,21,26H,5-6,9,12-18,20H2,1H3,(H,35,36).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid has a molecular weight of 527.08 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).