N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

C25H15F5N2 — CID 89358055

IUPACN-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESC=C=C(Nc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C25H15F5N2/c1-2-22(16-11-17(26)14-18(27)12-16)31-24-19-8-4-3-7-15(19)13-23(32-24)20-9-5-6-10-21(20)25(28,29)30/h3-14H,1H2,(H,31,32)
InChIKeyHMXWHYKKPAPEPF-UHFFFAOYSA-N
MW438.40 g/mol
LogP7.44
Rot. Bonds4

About N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 89358055) has the molecular formula C25H15F5N2 and a molecular weight of 438.40 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID89358055
Molecular FormulaC25H15F5N2
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC NameN-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESC=C=C(Nc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C25H15F5N2/c1-2-22(16-11-17(26)14-18(27)12-16)31-24-19-8-4-3-7-15(19)13-23(32-24)20-9-5-6-10-21(20)25(28,29)30/h3-14H,1H2,(H,31,32)
InChIKeyHMXWHYKKPAPEPF-UHFFFAOYSA-N
XLogP7.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 71193142
2,3-dimethyl-N-[1-(2-methylphenyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 142125652
N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine
CID 10201031
2-(ethylamino)-6-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 62197448
4-methoxy-2,6-bis[2-(trifluoromethyl)phenyl]pyridine
CID 134618215
4-chloro-2,3-dimethyl-6-[2-(trifluoromethyl)phenyl]pyridine
CID 123435575
7-fluoro-N-[2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indazol-3-amine
CID 10126939
N-(3-ethyl-3H-isoindol-1-yl)-7-[2-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine
CID 142125698
4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117
N-[4-(trifluoromethyl)-1H-indazol-3-yl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 10116278
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 89358055) is N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is C=C=C(Nc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is HMXWHYKKPAPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F5N2/c1-2-22(16-11-17(26)14-18(27)12-16)31-24-19-8-4-3-7-15(19)13-23(32-24)20-9-5-6-10-21(20)25(28,29)30/h3-14H,1H2,(H,31,32).
What are the key properties of N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 438.40 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 89358055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).