6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine

C28H22F3N3O2 — CID 118707115

IUPAC6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
SMILESCOc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O2/c1-17-11-13-33-26-22(34-16-19-7-3-6-18-8-5-12-32-25(18)19)15-23(35-2)27(24(17)26)36-21-10-4-9-20(14-21)28(29,30)31/h3-15,34H,16H2,1-2H3
InChIKeyWRGZZLBBXNRZTQ-UHFFFAOYSA-N
MW489.50 g/mol
LogP7.52
Rot. Bonds6

About 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine

6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine (PubChem CID 118707115) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine.

Molecular Properties

Compound Name6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
PubChem CID118707115
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
SMILESCOc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O2/c1-17-11-13-33-26-22(34-16-19-7-3-6-18-8-5-12-32-25(18)19)15-23(35-2)27(24(17)26)36-21-10-4-9-20(14-21)28(29,30)31/h3-15,34H,16H2,1-2H3
InChIKeyWRGZZLBBXNRZTQ-UHFFFAOYSA-N
XLogP7.52
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The IUPAC name of 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine (CID 118707115) is 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine.
What is the SMILES notation for 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The canonical SMILES for 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine is COc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The InChIKey is WRGZZLBBXNRZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c1-17-11-13-33-26-22(34-16-19-7-3-6-18-8-5-12-32-25(18)19)15-23(35-2)27(24(17)26)36-21-10-4-9-20(14-21)28(29,30)31/h3-15,34H,16H2,1-2H3.
What are the key properties of 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine has a molecular weight of 489.50 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine is sourced from PubChem (CID 118707115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).