1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol

C34H45ClF3N3O4S — CID 158161701

IUPAC1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1
InChIInChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2
InChIKeyFWISFNXZGPDHQC-UHFFFAOYSA-N
MW684.27 g/mol
LogP6.57
Rot. Bonds11

About 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol

1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol (PubChem CID 158161701) has the molecular formula C34H45ClF3N3O4S and a molecular weight of 684.27 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol.

Molecular Properties

Compound Name1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol
PubChem CID158161701
Molecular FormulaC34H45ClF3N3O4S
Molecular Weight684.27 g/mol
Exact Mass683.28
IUPAC Name1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1
InChIInChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2
InChIKeyFWISFNXZGPDHQC-UHFFFAOYSA-N
XLogP6.57
TPSA98.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.27
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol
CID 20797573
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
(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
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797395
[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-hydroxypropyl]-1-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 20796506
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)piperidin-4-yl]propan-1-ol;dihydrochloride
CID 22468741
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 20797554

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol?
The IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol (CID 158161701) is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol.
What is the SMILES notation for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol?
The canonical SMILES for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol is COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1.
What is the InChIKey of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol?
The InChIKey is FWISFNXZGPDHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2.
What are the key properties of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol?
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol has a molecular weight of 684.27 g/mol, XLogP of 6.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol is sourced from PubChem (CID 158161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).