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

C27H38ClFN2O2S — CID 22469112

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H38ClFN2O2S/c1-33-20-7-8-25-22(17-20)26(23(28)18-30-25)24(29)9-10-27(19-32)11-14-31(15-12-27)13-4-16-34-21-5-2-3-6-21/h7-8,17-18,21,24,32H,2-6,9-16,19H2,1H3
InChIKeyYLDMFBDGTGMZSV-UHFFFAOYSA-N
MW509.13 g/mol
LogP6.83
Rot. Bonds11

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

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol (PubChem CID 22469112) has the molecular formula C27H38ClFN2O2S and a molecular weight of 509.13 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
PubChem CID22469112
Molecular FormulaC27H38ClFN2O2S
Molecular Weight509.13 g/mol
Exact Mass508.23
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H38ClFN2O2S/c1-33-20-7-8-25-22(17-20)26(23(28)18-30-25)24(29)9-10-27(19-32)11-14-31(15-12-27)13-4-16-34-21-5-2-3-6-21/h7-8,17-18,21,24,32H,2-6,9-16,19H2,1H3
InChIKeyYLDMFBDGTGMZSV-UHFFFAOYSA-N
XLogP6.83
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.13
LogP ≤ 56.83
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470125
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(cyclopentylmethyl)piperidin-4-yl]methanol
CID 22469941
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22471490
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796562
[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-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 22470799
[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-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691
[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-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
[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-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol (CID 22469112) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCSC4CCCC4)CC3)c2c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol?
The InChIKey is YLDMFBDGTGMZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN2O2S/c1-33-20-7-8-25-22(17-20)26(23(28)18-30-25)24(29)9-10-27(19-32)11-14-31(15-12-27)13-4-16-34-21-5-2-3-6-21/h7-8,17-18,21,24,32H,2-6,9-16,19H2,1H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol has a molecular weight of 509.13 g/mol, XLogP of 6.83, 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-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22469112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).