4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine

C24H26F3N3 — CID 69285284

IUPAC4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine
SMILESCc1cc(N2CCCCCC2)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C24H26F3N3/c1-17-14-23(30-12-4-2-3-5-13-30)21-11-10-20(15-22(21)29-17)28-16-18-6-8-19(9-7-18)24(25,26)27/h6-11,14-15,28H,2-5,12-13,16H2,1H3
InChIKeyCYVDEPUHIUVPJH-UHFFFAOYSA-N
MW413.49 g/mol
LogP6.55
Rot. Bonds4

About 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine

4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine (PubChem CID 69285284) has the molecular formula C24H26F3N3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine
PubChem CID69285284
Molecular FormulaC24H26F3N3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine
SMILESCc1cc(N2CCCCCC2)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C24H26F3N3/c1-17-14-23(30-12-4-2-3-5-13-30)21-11-10-20(15-22(21)29-17)28-16-18-6-8-19(9-7-18)24(25,26)27/h6-11,14-15,28H,2-5,12-13,16H2,1H3
InChIKeyCYVDEPUHIUVPJH-UHFFFAOYSA-N
XLogP6.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine?
The IUPAC name of 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine (CID 69285284) is 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine.
What is the SMILES notation for 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine?
The canonical SMILES for 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine is Cc1cc(N2CCCCCC2)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2n1.
What is the InChIKey of 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine?
The InChIKey is CYVDEPUHIUVPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3/c1-17-14-23(30-12-4-2-3-5-13-30)21-11-10-20(15-22(21)29-17)28-16-18-6-8-19(9-7-18)24(25,26)27/h6-11,14-15,28H,2-5,12-13,16H2,1H3.
What are the key properties of 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine?
4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine has a molecular weight of 413.49 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine is sourced from PubChem (CID 69285284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).