[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol

C28H33Cl2FN2O2S — CID 22470125

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C28H33Cl2FN2O2S/c1-35-21-5-8-26-23(17-21)27(24(30)18-32-26)25(31)9-10-28(19-34)11-14-33(15-12-28)13-2-16-36-22-6-3-20(29)4-7-22/h3-8,17-18,25,34H,2,9-16,19H2,1H3
InChIKeyYHIOVXAHJFJSNO-UHFFFAOYSA-N
MW551.56 g/mol
LogP7.60
Rot. Bonds11

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol (PubChem CID 22470125) has the molecular formula C28H33Cl2FN2O2S and a molecular weight of 551.56 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
PubChem CID22470125
Molecular FormulaC28H33Cl2FN2O2S
Molecular Weight551.56 g/mol
Exact Mass550.16
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C28H33Cl2FN2O2S/c1-35-21-5-8-26-23(17-21)27(24(30)18-32-26)25(31)9-10-28(19-34)11-14-33(15-12-28)13-2-16-36-22-6-3-20(29)4-7-22/h3-8,17-18,25,34H,2,9-16,19H2,1H3
InChIKeyYHIOVXAHJFJSNO-UHFFFAOYSA-N
XLogP7.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470225
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796562
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 22470799
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 20796506
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796474
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22471091
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
[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-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
CID 20796650

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol (CID 22470125) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSc4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol?
The InChIKey is YHIOVXAHJFJSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O2S/c1-35-21-5-8-26-23(17-21)27(24(30)18-32-26)25(31)9-10-28(19-34)11-14-33(15-12-28)13-2-16-36-22-6-3-20(29)4-7-22/h3-8,17-18,25,34H,2,9-16,19H2,1H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol has a molecular weight of 551.56 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 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-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).