4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid

C28H32ClFN2O3 — CID 22468951

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H32ClFN2O3/c1-35-21-9-10-25-22(18-21)26(23(29)19-31-25)24(30)11-12-28(27(33)34)13-16-32(17-14-28)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19,24H,5,8,11-17H2,1H3,(H,33,34)
InChIKeyLKBNGUMQVMIXIA-UHFFFAOYSA-N
MW499.03 g/mol
LogP6.49
Rot. Bonds10

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid (PubChem CID 22468951) has the molecular formula C28H32ClFN2O3 and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
PubChem CID22468951
Molecular FormulaC28H32ClFN2O3
Molecular Weight499.03 g/mol
Exact Mass498.21
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H32ClFN2O3/c1-35-21-9-10-25-22(18-21)26(23(29)19-31-25)24(30)11-12-28(27(33)34)13-16-32(17-14-28)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19,24H,5,8,11-17H2,1H3,(H,33,34)
InChIKeyLKBNGUMQVMIXIA-UHFFFAOYSA-N
XLogP6.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 20796577
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid
CID 20796640
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22469676
4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22469031
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20796476
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
CID 20796592

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid (CID 22468951) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CCCc4ccccc4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid?
The InChIKey is LKBNGUMQVMIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O3/c1-35-21-9-10-25-22(18-21)26(23(29)19-31-25)24(30)11-12-28(27(33)34)13-16-32(17-14-28)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19,24H,5,8,11-17H2,1H3,(H,33,34).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid has a molecular weight of 499.03 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22468951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).