[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol

C28H34ClFN2O3S — CID 22469534

IUPAC[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1cccc(SCCN2CCC(CO)(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)CC2)c1
InChIInChI=1S/C28H34ClFN2O3S/c1-34-20-4-3-5-22(16-20)36-15-14-32-12-10-28(19-33,11-13-32)9-8-25(30)27-23-17-21(35-2)6-7-26(23)31-18-24(27)29/h3-7,16-18,25,33H,8-15,19H2,1-2H3
InChIKeyKTEBQTACXSGRQJ-UHFFFAOYSA-N
MW533.11 g/mol
LogP6.56
Rot. Bonds11

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 22469534) has the molecular formula C28H34ClFN2O3S and a molecular weight of 533.11 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
PubChem CID22469534
Molecular FormulaC28H34ClFN2O3S
Molecular Weight533.11 g/mol
Exact Mass532.20
IUPAC Name[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1cccc(SCCN2CCC(CO)(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)CC2)c1
InChIInChI=1S/C28H34ClFN2O3S/c1-34-20-4-3-5-22(16-20)36-15-14-32-12-10-28(19-33,11-13-32)9-8-25(30)27-23-17-21(35-2)6-7-26(23)31-18-24(27)29/h3-7,16-18,25,33H,8-15,19H2,1-2H3
InChIKeyKTEBQTACXSGRQJ-UHFFFAOYSA-N
XLogP6.56
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 20796506
[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-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470225
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 22470125
[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
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 20797374
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22469857
[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-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 22469534) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1cccc(SCCN2CCC(CO)(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)CC2)c1.
What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol?
The InChIKey is KTEBQTACXSGRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN2O3S/c1-34-20-4-3-5-22(16-20)36-15-14-32-12-10-28(19-33,11-13-32)9-8-25(30)27-23-17-21(35-2)6-7-26(23)31-18-24(27)29/h3-7,16-18,25,33H,8-15,19H2,1-2H3.
What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol?
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 533.11 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22469534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).