[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

C29H35F4N3O2S — CID 20796708

IUPAC[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H35F4N3O2S/c1-35(2)26-17-34-25-5-4-20(38-3)16-21(25)27(26)22(31)6-7-29(18-37)8-10-36(11-9-29)12-13-39-28-23(32)14-19(30)15-24(28)33/h4-5,14-17,22,37H,6-13,18H2,1-3H3/t22-/m1/s1
InChIKeyHYIQQELFLLCGCC-JOCHJYFZSA-N
MW565.68 g/mol
LogP6.38
Rot. Bonds11

About [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 20796708) has the molecular formula C29H35F4N3O2S and a molecular weight of 565.68 g/mol. Its IUPAC name is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
PubChem CID20796708
Molecular FormulaC29H35F4N3O2S
Molecular Weight565.68 g/mol
Exact Mass565.24
IUPAC Name[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H35F4N3O2S/c1-35(2)26-17-34-25-5-4-20(38-3)16-21(25)27(26)22(31)6-7-29(18-37)8-10-36(11-9-29)12-13-39-28-23(32)14-19(30)15-24(28)33/h4-5,14-17,22,37H,6-13,18H2,1-3H3/t22-/m1/s1
InChIKeyHYIQQELFLLCGCC-JOCHJYFZSA-N
XLogP6.38
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 20796743
[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
CID 20796727
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471662
[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20797077
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797766
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796274
[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-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471675
2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
CID 22468673
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22470576

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 20796708) is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The InChIKey is HYIQQELFLLCGCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35F4N3O2S/c1-35(2)26-17-34-25-5-4-20(38-3)16-21(25)27(26)22(31)6-7-29(18-37)8-10-36(11-9-29)12-13-39-28-23(32)14-19(30)15-24(28)33/h4-5,14-17,22,37H,6-13,18H2,1-3H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 565.68 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).