4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

C29H28F4N2O4 — CID 20797028

IUPAC4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H28F4N2O4/c1-39-20-4-5-26-22(15-20)27(18(17-36)16-34-26)23(31)6-7-29(28(37)38)8-11-35(12-9-29)10-2-3-21-24(32)13-19(30)14-25(21)33/h4-5,13-16,23,36H,6-12,17H2,1H3,(H,37,38)/t23-/m1/s1
InChIKeyVCAINCKBAJXZMF-HSZRJFAPSA-N
MW544.55 g/mol
LogP5.16
Rot. Bonds8

About 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 20797028) has the molecular formula C29H28F4N2O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
PubChem CID20797028
Molecular FormulaC29H28F4N2O4
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Name4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H28F4N2O4/c1-39-20-4-5-26-22(15-20)27(18(17-36)16-34-26)23(31)6-7-29(28(37)38)8-11-35(12-9-29)10-2-3-21-24(32)13-19(30)14-25(21)33/h4-5,13-16,23,36H,6-12,17H2,1H3,(H,37,38)/t23-/m1/s1
InChIKeyVCAINCKBAJXZMF-HSZRJFAPSA-N
XLogP5.16
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rpr260243
CID 11466357
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
4-[8-(3-Trifluoromethoxyphenyl)-[1,7]naphthyridin-6-yl]-cyclohexanecarboxylic acid
CID 10158829
4-[8-(3-Methoxy-phenyl)-[1,7]naphthyridin-6-yl]-cyclohexanecarboxylic acid
CID 10270013
(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 25114847
(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid
CID 145147651
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid
CID 145147772
[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 44533699
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)cyclobutyl]piperidine-3-carboxylic acid
CID 137634861
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-fluorophenyl)cyclobutyl]piperidine-3-carboxylic acid
CID 137646294
(3R,4R)-1-[3-(2,3-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 137652235
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid
CID 148970732

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (CID 20797028) is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The InChIKey is VCAINCKBAJXZMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28F4N2O4/c1-39-20-4-5-26-22(15-20)27(18(17-36)16-34-26)23(31)6-7-29(28(37)38)8-11-35(12-9-29)10-2-3-21-24(32)13-19(30)14-25(21)33/h4-5,13-16,23,36H,6-12,17H2,1H3,(H,37,38)/t23-/m1/s1.
What are the key properties of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 544.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).