(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

C29H31F3N2O4 — CID 25114847

IUPAC(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H31F3N2O4/c1-38-20-4-6-26-22(13-20)28(25(32)14-33-26)27(35)7-2-16-8-9-34(15-23(16)29(36)37)19-10-17(11-19)21-12-18(30)3-5-24(21)31/h3-6,12-14,16-17,19,23,27,35H,2,7-11,15H2,1H3,(H,36,37)/t16-,17?,19?,23+,27+/m1/s1
InChIKeyXILBJBALCLVHMC-HYFKYTBRSA-N
MW528.57 g/mol
LogP5.44
Rot. Bonds8

About (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid (PubChem CID 25114847) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
PubChem CID25114847
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H31F3N2O4/c1-38-20-4-6-26-22(13-20)28(25(32)14-33-26)27(35)7-2-16-8-9-34(15-23(16)29(36)37)19-10-17(11-19)21-12-18(30)3-5-24(21)31/h3-6,12-14,16-17,19,23,27,35H,2,7-11,15H2,1H3,(H,36,37)/t16-,17?,19?,23+,27+/m1/s1
InChIKeyXILBJBALCLVHMC-HYFKYTBRSA-N
XLogP5.44
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The InChIKey is XILBJBALCLVHMC-HYFKYTBRSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-38-20-4-6-26-22(13-20)28(25(32)14-33-26)27(35)7-2-16-8-9-34(15-23(16)29(36)37)19-10-17(11-19)21-12-18(30)3-5-24(21)31/h3-6,12-14,16-17,19,23,27,35H,2,7-11,15H2,1H3,(H,36,37)/t16-,17?,19?,23+,27+/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 25114847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).