N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane

C24H22F3N5O2 — CID 161270786

IUPACN'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
SMILESN.NN=C(N)Cc1cccc(Oc2ccc(Oc3cccc4ccncc34)cc2C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2.H3N/c25-24(26,27)20-13-18(32-21-6-2-4-16-9-10-30-14-19(16)21)7-8-22(20)33-17-5-1-3-15(11-17)12-23(28)31-29;/h1-11,13-14H,12,29H2,(H2,28,31);1H3
InChIKeyITGFJIVZJMLOHT-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.77
Rot. Bonds6

About N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane

N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane (PubChem CID 161270786) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane.

Molecular Properties

Compound NameN'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
PubChem CID161270786
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC NameN'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
SMILESN.NN=C(N)Cc1cccc(Oc2ccc(Oc3cccc4ccncc34)cc2C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2.H3N/c25-24(26,27)20-13-18(32-21-6-2-4-16-9-10-30-14-19(16)21)7-8-22(20)33-17-5-1-3-15(11-17)12-23(28)31-29;/h1-11,13-14H,12,29H2,(H2,28,31);1H3
InChIKeyITGFJIVZJMLOHT-UHFFFAOYSA-N
XLogP5.77
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331037
2-[3-[4-imidazo[1,5-a]pyridin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331151
N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485435
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
2-[3-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 142429162
3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide
CID 167037857
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
[3-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]methanamine
CID 102746859
2-[3-[4-[3-(oxetan-3-yl)imidazo[1,5-a]pyridin-6-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331481
4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
CID 18691975
3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline
CID 167038367
[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 86666206

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane?
The IUPAC name of N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane (CID 161270786) is N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane.
What is the SMILES notation for N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane?
The canonical SMILES for N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane is N.NN=C(N)Cc1cccc(Oc2ccc(Oc3cccc4ccncc34)cc2C(F)(F)F)c1.
What is the InChIKey of N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane?
The InChIKey is ITGFJIVZJMLOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2.H3N/c25-24(26,27)20-13-18(32-21-6-2-4-16-9-10-30-14-19(16)21)7-8-22(20)33-17-5-1-3-15(11-17)12-23(28)31-29;/h1-11,13-14H,12,29H2,(H2,28,31);1H3.
What are the key properties of N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane?
N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane has a molecular weight of 469.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane is sourced from PubChem (CID 161270786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).