N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine

C26H21F3N2O2 — CID 145013826

IUPACN-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine
SMILESCc1ccc(C2(Nc3nccc4cccc(Oc5ccc(OC(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C26H21F3N2O2/c1-17-5-7-19(8-6-17)25(14-15-25)31-24-23-18(13-16-30-24)3-2-4-22(23)32-20-9-11-21(12-10-20)33-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,31)
InChIKeyTZRXAHQQUKDSMX-UHFFFAOYSA-N
MW450.46 g/mol
LogP7.34
Rot. Bonds6

About N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine

N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine (PubChem CID 145013826) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine
PubChem CID145013826
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC NameN-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine
SMILESCc1ccc(C2(Nc3nccc4cccc(Oc5ccc(OC(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C26H21F3N2O2/c1-17-5-7-19(8-6-17)25(14-15-25)31-24-23-18(13-16-30-24)3-2-4-22(23)32-20-9-11-21(12-10-20)33-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,31)
InChIKeyTZRXAHQQUKDSMX-UHFFFAOYSA-N
XLogP7.34
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine with MolForge

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Related Compounds

methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
N-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]formamide
CID 134332225
1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline
CID 125474197
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
2,4-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]phenoxy]benzene
CID 67122277
4-methyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 21025907
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
2-[4-(trifluoromethoxy)phenoxy]phenol
CID 19755907
1-[1-(4-methylphenyl)cyclopropyl]-3-(2-phenoxyphenyl)urea
CID 113215342
4-[4-(trifluoromethoxy)phenoxy]-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 86267865
2-methyl-6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
CID 137126245

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine?
The IUPAC name of N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine (CID 145013826) is N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine?
The canonical SMILES for N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine is Cc1ccc(C2(Nc3nccc4cccc(Oc5ccc(OC(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine?
The InChIKey is TZRXAHQQUKDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-17-5-7-19(8-6-17)25(14-15-25)31-24-23-18(13-16-30-24)3-2-4-22(23)32-20-9-11-21(12-10-20)33-26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,31).
What are the key properties of N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine?
N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine has a molecular weight of 450.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)cyclopropyl]-8-[4-(trifluoromethoxy)phenoxy]isoquinolin-1-amine is sourced from PubChem (CID 145013826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).