[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C29H30F4N2O2 — CID 22468413

IUPAC[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(CCCC3(CO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C29H30F4N2O2/c1-37-23-6-7-27-25(16-23)24(21(17-30)18-34-27)5-2-8-29(19-36)9-12-35(13-10-29)11-3-4-20-14-22(31)15-26(32)28(20)33/h6-7,14-16,18,36H,2,5,8-13,17,19H2,1H3
InChIKeyWHGSMPVOQUAVOA-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.58
Rot. Bonds8

About [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22468413) has the molecular formula C29H30F4N2O2 and a molecular weight of 514.56 g/mol. Its IUPAC name is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
PubChem CID22468413
Molecular FormulaC29H30F4N2O2
Molecular Weight514.56 g/mol
Exact Mass514.22
IUPAC Name[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(CCCC3(CO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C29H30F4N2O2/c1-37-23-6-7-27-25(16-23)24(21(17-30)18-34-27)5-2-8-29(19-36)9-12-35(13-10-29)11-3-4-20-14-22(31)15-26(32)28(20)33/h6-7,14-16,18,36H,2,5,8-13,17,19H2,1H3
InChIKeyWHGSMPVOQUAVOA-UHFFFAOYSA-N
XLogP5.58
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22470096
[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22470597
[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22470361
[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
CID 22470321
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22469252
[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
CID 22468522
[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
CID 20796930
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22471292
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
CID 20798070
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
CID 22470804

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22468413) is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.
What is the InChIKey of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The InChIKey is WHGSMPVOQUAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O2/c1-37-23-6-7-27-25(16-23)24(21(17-30)18-34-27)5-2-8-29(19-36)9-12-35(13-10-29)11-3-4-20-14-22(31)15-26(32)28(20)33/h6-7,14-16,18,36H,2,5,8-13,17,19H2,1H3.
What are the key properties of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 514.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).