2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol

C23H23F5N2O2S — CID 58543869

IUPAC2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol
SMILESCc1ccc2c(NC(c3cc(F)cc(O)c3F)C(O)(CSC(C)C)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H23F5N2O2S/c1-12(2)33-11-22(32,23(26,27)28)21(16-9-14(24)10-19(31)20(16)25)30-18-6-4-5-17-15(18)8-7-13(3)29-17/h4-10,12,21,30-32H,11H2,1-3H3
InChIKeyONCRGTGHOJNOEN-UHFFFAOYSA-N
MW486.51 g/mol
LogP6.12
Rot. Bonds7

About 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol

2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol (PubChem CID 58543869) has the molecular formula C23H23F5N2O2S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol.

Molecular Properties

Compound Name2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol
PubChem CID58543869
Molecular FormulaC23H23F5N2O2S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol
SMILESCc1ccc2c(NC(c3cc(F)cc(O)c3F)C(O)(CSC(C)C)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H23F5N2O2S/c1-12(2)33-11-22(32,23(26,27)28)21(16-9-14(24)10-19(31)20(16)25)30-18-6-4-5-17-15(18)8-7-13(3)29-17/h4-10,12,21,30-32H,11H2,1-3H3
InChIKeyONCRGTGHOJNOEN-UHFFFAOYSA-N
XLogP6.12
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?
The IUPAC name of 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol (CID 58543869) is 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol.
What is the SMILES notation for 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?
The canonical SMILES for 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol is Cc1ccc2c(NC(c3cc(F)cc(O)c3F)C(O)(CSC(C)C)C(F)(F)F)cccc2n1.
What is the InChIKey of 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?
The InChIKey is ONCRGTGHOJNOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2O2S/c1-12(2)33-11-22(32,23(26,27)28)21(16-9-14(24)10-19(31)20(16)25)30-18-6-4-5-17-15(18)8-7-13(3)29-17/h4-10,12,21,30-32H,11H2,1-3H3.
What are the key properties of 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol?
2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol has a molecular weight of 486.51 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-[3,3,3-trifluoro-2-hydroxy-1-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propyl]phenol is sourced from PubChem (CID 58543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).