(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C22H20F4N2O2 — CID 24781731

IUPAC(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C22H20F4N2O2/c1-11-10-21(30,22(24,25)26)20(14-8-9-15(23)19(29)18(11)14)28-17-5-3-4-16-13(17)7-6-12(2)27-16/h3-9,11,20,28-30H,10H2,1-2H3/t11-,20+,21-/m1/s1
InChIKeyZMTPDHABBWHKPP-FAORDRHVSA-N
MW420.41 g/mol
LogP5.34
Rot. Bonds2

About (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 24781731) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
PubChem CID24781731
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C22H20F4N2O2/c1-11-10-21(30,22(24,25)26)20(14-8-9-15(23)19(29)18(11)14)28-17-5-3-4-16-13(17)7-6-12(2)27-16/h3-9,11,20,28-30H,10H2,1-2H3/t11-,20+,21-/m1/s1
InChIKeyZMTPDHABBWHKPP-FAORDRHVSA-N
XLogP5.34
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The IUPAC name of (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 24781731) is (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.
What is the SMILES notation for (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The canonical SMILES for (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1.
What is the InChIKey of (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The InChIKey is ZMTPDHABBWHKPP-FAORDRHVSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c1-11-10-21(30,22(24,25)26)20(14-8-9-15(23)19(29)18(11)14)28-17-5-3-4-16-13(17)7-6-12(2)27-16/h3-9,11,20,28-30H,10H2,1-2H3/t11-,20+,21-/m1/s1.
What are the key properties of (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 420.41 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 24781731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).