1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol

C28H34F2N2O3 — CID 174451991

IUPAC1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol
SMILESCOc1ccc2ncc(CO)c(CCCC(O)C3CCN(CCc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H34F2N2O3/c1-35-24-5-6-27-26(16-24)25(21(18-33)17-31-27)3-2-4-28(34)20-8-11-32(12-9-20)10-7-19-13-22(29)15-23(30)14-19/h5-6,13-17,20,28,33-34H,2-4,7-12,18H2,1H3
InChIKeyYDAVLFKVMQFSPR-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.65
Rot. Bonds10

About 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol

1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol (PubChem CID 174451991) has the molecular formula C28H34F2N2O3 and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol
PubChem CID174451991
Molecular FormulaC28H34F2N2O3
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol
SMILESCOc1ccc2ncc(CO)c(CCCC(O)C3CCN(CCc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H34F2N2O3/c1-35-24-5-6-27-26(16-24)25(21(18-33)17-31-27)3-2-4-28(34)20-8-11-32(12-9-20)10-7-19-13-22(29)15-23(30)14-19/h5-6,13-17,20,28,33-34H,2-4,7-12,18H2,1H3
InChIKeyYDAVLFKVMQFSPR-UHFFFAOYSA-N
XLogP4.65
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471019
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22469843
[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22470597
N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 175240964
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22470522
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 20798066
4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20797036
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20798016
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 70019261
4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
CID 151479171
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22471292
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol?
The IUPAC name of 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol (CID 174451991) is 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol?
The canonical SMILES for 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol is COc1ccc2ncc(CO)c(CCCC(O)C3CCN(CCc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol?
The InChIKey is YDAVLFKVMQFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O3/c1-35-24-5-6-27-26(16-24)25(21(18-33)17-31-27)3-2-4-28(34)20-8-11-32(12-9-20)10-7-19-13-22(29)15-23(30)14-19/h5-6,13-17,20,28,33-34H,2-4,7-12,18H2,1H3.
What are the key properties of 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol?
1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol has a molecular weight of 484.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-4-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]butan-1-ol is sourced from PubChem (CID 174451991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).