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

C24H28F3N3O2 — CID 50992802

IUPAC4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(C)c2c(-c3ccc(C(F)(F)F)cc3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O2/c1-14-12-20(32-4)30-23-18(29-15(2)6-5-11-28)13-19(31-3)22(21(14)23)16-7-9-17(10-8-16)24(25,26)27/h7-10,12-13,15,29H,5-6,11,28H2,1-4H3
InChIKeyCQGCXPDDBFPBNO-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.79
Rot. Bonds8

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

4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine (PubChem CID 50992802) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine
PubChem CID50992802
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(C)c2c(-c3ccc(C(F)(F)F)cc3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O2/c1-14-12-20(32-4)30-23-18(29-15(2)6-5-11-28)13-19(31-3)22(21(14)23)16-7-9-17(10-8-16)24(25,26)27/h7-10,12-13,15,29H,5-6,11,28H2,1-4H3
InChIKeyCQGCXPDDBFPBNO-UHFFFAOYSA-N
XLogP5.79
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine (CID 50992802) is 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine is COc1cc(C)c2c(-c3ccc(C(F)(F)F)cc3)c(OC)cc(NC(C)CCCN)c2n1.
What is the InChIKey of 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine?
The InChIKey is CQGCXPDDBFPBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-14-12-20(32-4)30-23-18(29-15(2)6-5-11-28)13-19(31-3)22(21(14)23)16-7-9-17(10-8-16)24(25,26)27/h7-10,12-13,15,29H,5-6,11,28H2,1-4H3.
What are the key properties of 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine?
4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine has a molecular weight of 447.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 50992802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).