[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

C25H30F2N2O2S2 — CID 20796833

IUPAC[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C25H30F2N2O2S2/c1-31-18-4-5-22-19(15-18)24(21(27)16-28-22)20(26)6-7-25(17-30)8-10-29(11-9-25)12-14-33-23-3-2-13-32-23/h2-5,13,15-16,20,30H,6-12,14,17H2,1H3/t20-/m1/s1
InChIKeyFKFDZGTZCVQMKR-HXUWFJFHSA-N
MW492.66 g/mol
LogP6.10
Rot. Bonds10

About [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 20796833) has the molecular formula C25H30F2N2O2S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
PubChem CID20796833
Molecular FormulaC25H30F2N2O2S2
Molecular Weight492.66 g/mol
Exact Mass492.17
IUPAC Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C25H30F2N2O2S2/c1-31-18-4-5-22-19(15-18)24(21(27)16-28-22)20(26)6-7-25(17-30)8-10-29(11-9-25)12-14-33-23-3-2-13-32-23/h2-5,13,15-16,20,30H,6-12,14,17H2,1H3/t20-/m1/s1
InChIKeyFKFDZGTZCVQMKR-HXUWFJFHSA-N
XLogP6.10
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 20796833) is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is FKFDZGTZCVQMKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F2N2O2S2/c1-31-18-4-5-22-19(15-18)24(21(27)16-28-22)20(26)6-7-25(17-30)8-10-29(11-9-25)12-14-33-23-3-2-13-32-23/h2-5,13,15-16,20,30H,6-12,14,17H2,1H3/t20-/m1/s1.
What are the key properties of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 492.66 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).