N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine

C25H22F4N4 — CID 142128188

IUPACN-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCCC3)c2cccc(F)c21
InChIInChI=1S/C25H22F4N4/c1-2-19-21-16(10-7-12-18(21)26)24(30-19)33-23-15-9-4-6-13-20(15)31-22(32-23)14-8-3-5-11-17(14)25(27,28)29/h3,5,7-8,10-12,19H,2,4,6,9,13H2,1H3,(H,30,31,32,33)
InChIKeyAKAMOSYJFCYGLI-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.50
Rot. Bonds3

About N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine

N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 142128188) has the molecular formula C25H22F4N4 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID142128188
Molecular FormulaC25H22F4N4
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC NameN-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCCC3)c2cccc(F)c21
InChIInChI=1S/C25H22F4N4/c1-2-19-21-16(10-7-12-18(21)26)24(30-19)33-23-15-9-4-6-13-20(15)31-22(32-23)14-8-3-5-11-17(14)25(27,28)29/h3,5,7-8,10-12,19H,2,4,6,9,13H2,1H3,(H,30,31,32,33)
InChIKeyAKAMOSYJFCYGLI-UHFFFAOYSA-N
XLogP6.50
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 142128188) is N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine is CCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c2CCCC3)c2cccc(F)c21.
What is the InChIKey of N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is AKAMOSYJFCYGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4/c1-2-19-21-16(10-7-12-18(21)26)24(30-19)33-23-15-9-4-6-13-20(15)31-22(32-23)14-8-3-5-11-17(14)25(27,28)29/h3,5,7-8,10-12,19H,2,4,6,9,13H2,1H3,(H,30,31,32,33).
What are the key properties of N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 454.47 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 142128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).