5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol

C22H22F4N2O2S — CID 58543823

IUPAC5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol
SMILESCCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(O)c1)C(F)(F)F
InChIInChI=1S/C22H22F4N2O2S/c1-3-31-12-21(30,22(24,25)26)20(14-8-10-16(23)19(29)11-14)28-18-6-4-5-17-15(18)9-7-13(2)27-17/h4-11,20,28-30H,3,12H2,1-2H3
InChIKeyKVXHWXIFSMKUNP-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.59
Rot. Bonds7

About 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol

5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol (PubChem CID 58543823) has the molecular formula C22H22F4N2O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol.

Molecular Properties

Compound Name5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol
PubChem CID58543823
Molecular FormulaC22H22F4N2O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC Name5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol
SMILESCCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(O)c1)C(F)(F)F
InChIInChI=1S/C22H22F4N2O2S/c1-3-31-12-21(30,22(24,25)26)20(14-8-10-16(23)19(29)11-14)28-18-6-4-5-17-15(18)9-7-13(2)27-17/h4-11,20,28-30H,3,12H2,1-2H3
InChIKeyKVXHWXIFSMKUNP-UHFFFAOYSA-N
XLogP5.59
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol?
The IUPAC name of 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol (CID 58543823) is 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol.
What is the SMILES notation for 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol?
The canonical SMILES for 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol is CCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(O)c1)C(F)(F)F.
What is the InChIKey of 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol?
The InChIKey is KVXHWXIFSMKUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2S/c1-3-31-12-21(30,22(24,25)26)20(14-8-10-16(23)19(29)11-14)28-18-6-4-5-17-15(18)9-7-13(2)27-17/h4-11,20,28-30H,3,12H2,1-2H3.
What are the key properties of 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol?
5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol has a molecular weight of 454.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]propyl]-2-fluorophenol is sourced from PubChem (CID 58543823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).