[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol

C28H33F4N3O2 — CID 22468595

IUPAC[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(C(F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F4N3O2/c1-37-23-2-3-26-24(15-23)27(19(16-29)17-34-26)25(32)4-5-28(18-36)6-9-35(10-7-28)11-8-33-22-13-20(30)12-21(31)14-22/h2-3,12-15,17,25,33,36H,4-11,16,18H2,1H3
InChIKeyQEGABXWVEARINI-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.97
Rot. Bonds11

About [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol

[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol (PubChem CID 22468595) has the molecular formula C28H33F4N3O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
PubChem CID22468595
Molecular FormulaC28H33F4N3O2
Molecular Weight519.58 g/mol
Exact Mass519.25
IUPAC Name[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(C(F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F4N3O2/c1-37-23-2-3-26-24(15-23)27(19(16-29)17-34-26)25(32)4-5-28(18-36)6-9-35(10-7-28)11-8-33-22-13-20(30)12-21(31)14-22/h2-3,12-15,17,25,33,36H,4-11,16,18H2,1H3
InChIKeyQEGABXWVEARINI-UHFFFAOYSA-N
XLogP5.97
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
CID 20796727
[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 20796187
[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
3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470928
[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22470154
[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22471278
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468620
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797002
2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
CID 22468673
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797848
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 22471660

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol (CID 22468595) is [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(C(F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The InChIKey is QEGABXWVEARINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O2/c1-37-23-2-3-26-24(15-23)27(19(16-29)17-34-26)25(32)4-5-28(18-36)6-9-35(10-7-28)11-8-33-22-13-20(30)12-21(31)14-22/h2-3,12-15,17,25,33,36H,4-11,16,18H2,1H3.
What are the key properties of [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol has a molecular weight of 519.58 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).