5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

C24H28F3N3O3 — CID 121380099

IUPAC5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(CC(N)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3/c1-14-10-20(32-3)30-22-15(11-17(29)7-5-9-28)12-19(31-2)23(21(14)22)33-18-8-4-6-16(13-18)24(25,26)27/h4,6,8,10,12-13,17H,5,7,9,11,28-29H2,1-3H3
InChIKeyMOFBSKXIUFQMJM-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.98
Rot. Bonds9

About 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (PubChem CID 121380099) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
PubChem CID121380099
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(CC(N)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3/c1-14-10-20(32-3)30-22-15(11-17(29)7-5-9-28)12-19(31-2)23(21(14)22)33-18-8-4-6-16(13-18)24(25,26)27/h4,6,8,10,12-13,17H,5,7,9,11,28-29H2,1-3H3
InChIKeyMOFBSKXIUFQMJM-UHFFFAOYSA-N
XLogP4.98
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (CID 121380099) is 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(CC(N)CCCN)c2n1.
What is the InChIKey of 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The InChIKey is MOFBSKXIUFQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-14-10-20(32-3)30-22-15(11-17(29)7-5-9-28)12-19(31-2)23(21(14)22)33-18-8-4-6-16(13-18)24(25,26)27/h4,6,8,10,12-13,17H,5,7,9,11,28-29H2,1-3H3.
What are the key properties of 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine has a molecular weight of 463.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 121380099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).