[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol

C28H30F2N2O2 — CID 69354309

IUPAC[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H30F2N2O2/c1-34-23-9-11-28-25(17-23)24(12-14-31-28)27(30)10-8-20-13-16-32(18-22(20)19-33)15-4-6-21-5-2-3-7-26(21)29/h2-3,5,7,9,11-12,14,17,20,22,27,33H,8,10,13,15-16,18-19H2,1H3/t20-,22-,27+/m1/s1
InChIKeyOMEZBWQJPMUNSP-NTOOTBGVSA-N
MW464.56 g/mol
LogP5.16
Rot. Bonds7

About [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol

[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol (PubChem CID 69354309) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
PubChem CID69354309
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H30F2N2O2/c1-34-23-9-11-28-25(17-23)24(12-14-31-28)27(30)10-8-20-13-16-32(18-22(20)19-33)15-4-6-21-5-2-3-7-26(21)29/h2-3,5,7,9,11-12,14,17,20,22,27,33H,8,10,13,15-16,18-19H2,1H3/t20-,22-,27+/m1/s1
InChIKeyOMEZBWQJPMUNSP-NTOOTBGVSA-N
XLogP5.16
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354307
[(3R,4R)-1-[3-(2,3-difluorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69353884
[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 21346400
2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile
CID 69353022
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70176098
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 69355497
(1S)-3-[(3R,4R)-1-[3-(2,3-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69354492
[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69353999
[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354019
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354022
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 69353169
N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide
CID 70174849

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol (CID 69354309) is [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1.
What is the InChIKey of [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol?
The InChIKey is OMEZBWQJPMUNSP-NTOOTBGVSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-34-23-9-11-28-25(17-23)24(12-14-31-28)27(30)10-8-20-13-16-32(18-22(20)19-33)15-4-6-21-5-2-3-7-26(21)29/h2-3,5,7,9,11-12,14,17,20,22,27,33H,8,10,13,15-16,18-19H2,1H3/t20-,22-,27+/m1/s1.
What are the key properties of [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol?
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol has a molecular weight of 464.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol is sourced from PubChem (CID 69354309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).