[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

C28H33F4N3O3 — CID 20796183

IUPAC[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN)c([C@H](F)CCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H33F4N3O3/c1-37-20-2-3-25-21(14-20)26(18(15-33)16-34-25)22(30)4-5-28(17-36)6-8-35(9-7-28)10-11-38-27-23(31)12-19(29)13-24(27)32/h2-3,12-14,16,22,36H,4-11,15,17,33H2,1H3/t22-/m1/s1
InChIKeyZKIBHHSVYHHMJG-JOCHJYFZSA-N
MW535.58 g/mol
LogP5.06
Rot. Bonds11

About [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (PubChem CID 20796183) has the molecular formula C28H33F4N3O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
PubChem CID20796183
Molecular FormulaC28H33F4N3O3
Molecular Weight535.58 g/mol
Exact Mass535.25
IUPAC Name[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN)c([C@H](F)CCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H33F4N3O3/c1-37-20-2-3-25-21(14-20)26(18(15-33)16-34-25)22(30)4-5-28(17-36)6-8-35(9-7-28)10-11-38-27-23(31)12-19(29)13-24(27)32/h2-3,12-14,16,22,36H,4-11,15,17,33H2,1H3/t22-/m1/s1
InChIKeyZKIBHHSVYHHMJG-JOCHJYFZSA-N
XLogP5.06
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796202
[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-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 20796801
[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-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22470154
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
[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
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22468595
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22468675
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471400
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-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (CID 20796183) is [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CN)c([C@H](F)CCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The InChIKey is ZKIBHHSVYHHMJG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c1-37-20-2-3-25-21(14-20)26(18(15-33)16-34-25)22(30)4-5-28(17-36)6-8-35(9-7-28)10-11-38-27-23(31)12-19(29)13-24(27)32/h2-3,12-14,16,22,36H,4-11,15,17,33H2,1H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol has a molecular weight of 535.58 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).