3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C25H27F3N2O3 — CID 11956119

IUPAC3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCOc1cc(O)c2c(c1)C(CNc1cccc3nc(C)ccc13)C(O)(C(F)(F)F)CC2(C)C
InChIInChI=1S/C25H27F3N2O3/c1-14-8-9-16-19(6-5-7-20(16)30-14)29-12-18-17-10-15(33-4)11-21(31)22(17)23(2,3)13-24(18,32)25(26,27)28/h5-11,18,29,31-32H,12-13H2,1-4H3
InChIKeyWJWFXPHHLURVNO-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.43
Rot. Bonds4

About 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 11956119) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID11956119
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCOc1cc(O)c2c(c1)C(CNc1cccc3nc(C)ccc13)C(O)(C(F)(F)F)CC2(C)C
InChIInChI=1S/C25H27F3N2O3/c1-14-8-9-16-19(6-5-7-20(16)30-14)29-12-18-17-10-15(33-4)11-21(31)22(17)23(2,3)13-24(18,32)25(26,27)28/h5-11,18,29,31-32H,12-13H2,1-4H3
InChIKeyWJWFXPHHLURVNO-UHFFFAOYSA-N
XLogP5.43
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-dimethyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68681232
7-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
CID 11955997
6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
CID 11849102
5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one
CID 11955686
8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde
CID 150508899
1,1,1-trifluoro-3-(3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 91212730
2-methyl-N-(2-methylquinolin-5-yl)-2-phenoxypropanamide
CID 30308944
(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol
CID 71168550
4-(3-methoxyanilino)-2-methylquinolin-7-ol;hydrochloride
CID 135802999
1-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 68606423
8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 11955568
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 11956119) is 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is COc1cc(O)c2c(c1)C(CNc1cccc3nc(C)ccc13)C(O)(C(F)(F)F)CC2(C)C.
What is the InChIKey of 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is WJWFXPHHLURVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-14-8-9-16-19(6-5-7-20(16)30-14)29-12-18-17-10-15(33-4)11-21(31)22(17)23(2,3)13-24(18,32)25(26,27)28/h5-11,18,29,31-32H,12-13H2,1-4H3.
What are the key properties of 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 460.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 11956119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).