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

C28H28ClF3N2O2 — CID 22470096

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H28ClF3N2O2/c1-36-20-6-7-27-23(16-20)21(24(29)17-33-27)4-2-8-28(18-35)9-12-34(13-10-28)11-3-5-22-25(31)14-19(30)15-26(22)32/h6-7,14-17,35H,2,4,8-13,18H2,1H3
InChIKeyZXQLTHSCNQVRFD-UHFFFAOYSA-N
MW516.99 g/mol
LogP5.76
Rot. Bonds7

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

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22470096) has the molecular formula C28H28ClF3N2O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
PubChem CID22470096
Molecular FormulaC28H28ClF3N2O2
Molecular Weight516.99 g/mol
Exact Mass516.18
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H28ClF3N2O2/c1-36-20-6-7-27-23(16-20)21(24(29)17-33-27)4-2-8-28(18-35)9-12-34(13-10-28)11-3-5-22-25(31)14-19(30)15-26(22)32/h6-7,14-17,35H,2,4,8-13,18H2,1H3
InChIKeyZXQLTHSCNQVRFD-UHFFFAOYSA-N
XLogP5.76
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.99
LogP ≤ 55.76
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

[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-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22468413
[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22470855
[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
CID 22470321
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470328
(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-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
CID 22470665
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
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 20796442

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22470096) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
The InChIKey is ZXQLTHSCNQVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O2/c1-36-20-6-7-27-23(16-20)21(24(29)17-33-27)4-2-8-28(18-35)9-12-34(13-10-28)11-3-5-22-25(31)14-19(30)15-26(22)32/h6-7,14-17,35H,2,4,8-13,18H2,1H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 516.99 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).