[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol

C27H30ClF4N3O2 — CID 22468620

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C27H30ClF4N3O2/c1-37-18-2-3-24-19(14-18)25(20(28)15-34-24)21(30)4-5-27(16-36)6-9-35(10-7-27)11-8-33-26-22(31)12-17(29)13-23(26)32/h2-3,12-15,21,33,36H,4-11,16H2,1H3
InChIKeySLLUGAKNTUXKGL-UHFFFAOYSA-N
MW540.00 g/mol
LogP6.29
Rot. Bonds10

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol (PubChem CID 22468620) has the molecular formula C27H30ClF4N3O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
PubChem CID22468620
Molecular FormulaC27H30ClF4N3O2
Molecular Weight540.00 g/mol
Exact Mass539.20
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C27H30ClF4N3O2/c1-37-18-2-3-24-19(14-18)25(20(28)15-34-24)21(30)4-5-27(16-36)6-9-35(10-7-27)11-8-33-26-22(31)12-17(29)13-23(26)32/h2-3,12-15,21,33,36H,4-11,16H2,1H3
InChIKeySLLUGAKNTUXKGL-UHFFFAOYSA-N
XLogP6.29
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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
2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470813
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-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 22471660
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22468595
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
CID 20796650
[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-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
[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
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796274
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470125

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol (CID 22468620) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The InChIKey is SLLUGAKNTUXKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N3O2/c1-37-18-2-3-24-19(14-18)25(20(28)15-34-24)21(30)4-5-27(16-36)6-9-35(10-7-27)11-8-33-26-22(31)12-17(29)13-23(26)32/h2-3,12-15,21,33,36H,4-11,16H2,1H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol has a molecular weight of 540.00 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).