8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C21H22F3N3O2 — CID 87538412

IUPAC8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCn1ncc2c(NC3c4cccc(O)c4C(C)(C)CC3(O)C(F)(F)F)cccc21
InChIInChI=1S/C21H22F3N3O2/c1-19(2)11-20(29,21(22,23)24)18(12-6-4-9-16(28)17(12)19)26-14-7-5-8-15-13(14)10-25-27(15)3/h4-10,18,26,28-29H,11H2,1-3H3
InChIKeyYUGVEXVYOLBVEV-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.41
Rot. Bonds2

About 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87538412) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87538412
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCn1ncc2c(NC3c4cccc(O)c4C(C)(C)CC3(O)C(F)(F)F)cccc21
InChIInChI=1S/C21H22F3N3O2/c1-19(2)11-20(29,21(22,23)24)18(12-6-4-9-16(28)17(12)19)26-14-7-5-8-15-13(14)10-25-27(15)3/h4-10,18,26,28-29H,11H2,1-3H3
InChIKeyYUGVEXVYOLBVEV-UHFFFAOYSA-N
XLogP4.41
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87538412) is 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is Cn1ncc2c(NC3c4cccc(O)c4C(C)(C)CC3(O)C(F)(F)F)cccc21.
What is the InChIKey of 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is YUGVEXVYOLBVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-19(2)11-20(29,21(22,23)24)18(12-6-4-9-16(28)17(12)19)26-14-7-5-8-15-13(14)10-25-27(15)3/h4-10,18,26,28-29H,11H2,1-3H3.
What are the key properties of 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 405.42 g/mol, XLogP of 4.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87538412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).