(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid

C29H35FN2O3 — CID 70176701

IUPAC(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H35FN2O3/c1-35-23-11-13-28-25(19-23)24(14-16-31-28)27(30)12-10-22-15-18-32(20-26(22)29(33)34)17-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11,13-14,16,19,22,26-27H,5-6,9-10,12,15,17-18,20H2,1H3,(H,33,34)/t22-,26+,27?/m1/s1
InChIKeyVQNOCTNKWMPYSO-VXHJVMOVSA-N
MW478.61 g/mol
LogP6.08
Rot. Bonds11

About (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid (PubChem CID 70176701) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
PubChem CID70176701
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H35FN2O3/c1-35-23-11-13-28-25(19-23)24(14-16-31-28)27(30)12-10-22-15-18-32(20-26(22)29(33)34)17-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11,13-14,16,19,22,26-27H,5-6,9-10,12,15,17-18,20H2,1H3,(H,33,34)/t22-,26+,27?/m1/s1
InChIKeyVQNOCTNKWMPYSO-VXHJVMOVSA-N
XLogP6.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
CID 70173460
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 70176026
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70176119
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
CID 70175268
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
CID 70173466
4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
CID 22454206
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid
CID 70174382
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-3-ylbutyl)piperidine-3-carboxylic acid
CID 70176221

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid (CID 70176701) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The InChIKey is VQNOCTNKWMPYSO-VXHJVMOVSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-35-23-11-13-28-25(19-23)24(14-16-31-28)27(30)12-10-22-15-18-32(20-26(22)29(33)34)17-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11,13-14,16,19,22,26-27H,5-6,9-10,12,15,17-18,20H2,1H3,(H,33,34)/t22-,26+,27?/m1/s1.
What are the key properties of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70176701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).