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

C27H30ClF3N2O2S — CID 20796274

IUPAC[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccc(F)c4F)CC3)c2c1
InChIInChI=1S/C27H30ClF3N2O2S/c1-35-18-5-6-23-19(15-18)25(20(28)16-32-23)21(29)7-8-27(17-34)9-11-33(12-10-27)13-14-36-24-4-2-3-22(30)26(24)31/h2-6,15-16,21,34H,7-14,17H2,1H3/t21-/m1/s1
InChIKeyKWVFWPQNLBDHIT-OAQYLSRUSA-N
MW539.06 g/mol
LogP6.83
Rot. Bonds10

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

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 20796274) has the molecular formula C27H30ClF3N2O2S and a molecular weight of 539.06 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
PubChem CID20796274
Molecular FormulaC27H30ClF3N2O2S
Molecular Weight539.06 g/mol
Exact Mass538.17
IUPAC Name[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccc(F)c4F)CC3)c2c1
InChIInChI=1S/C27H30ClF3N2O2S/c1-35-18-5-6-23-19(15-18)25(20(28)16-32-23)21(29)7-8-27(17-34)9-11-33(12-10-27)13-14-36-24-4-2-3-22(30)26(24)31/h2-6,15-16,21,34H,7-14,17H2,1H3/t21-/m1/s1
InChIKeyKWVFWPQNLBDHIT-OAQYLSRUSA-N
XLogP6.83
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
[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-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796474
[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-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]methanol
CID 20796506
(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
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22469998
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468620
[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20797077
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796562

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 20796274) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccc(F)c4F)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
The InChIKey is KWVFWPQNLBDHIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30ClF3N2O2S/c1-35-18-5-6-23-19(15-18)25(20(28)16-32-23)21(29)7-8-27(17-34)9-11-33(12-10-27)13-14-36-24-4-2-3-22(30)26(24)31/h2-6,15-16,21,34H,7-14,17H2,1H3/t21-/m1/s1.
What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 539.06 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).