N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine

C26H16F4N4O — CID 70789690

IUPACN-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H16F4N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)35-26(28,29)30)32-25-21-6-1-2-7-23(21)33-24(34-25)16-10-12-31-13-11-16/h1-15H,(H,32,33,34)
InChIKeyJGIYRSSMJIBQIC-UHFFFAOYSA-N
MW476.43 g/mol
LogP7.14
Rot. Bonds5

About N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine

N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789690) has the molecular formula C26H16F4N4O and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789690
Molecular FormulaC26H16F4N4O
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC NameN-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H16F4N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)35-26(28,29)30)32-25-21-6-1-2-7-23(21)33-24(34-25)16-10-12-31-13-11-16/h1-15H,(H,32,33,34)
InChIKeyJGIYRSSMJIBQIC-UHFFFAOYSA-N
XLogP7.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789690) is N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine is Fc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is JGIYRSSMJIBQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)35-26(28,29)30)32-25-21-6-1-2-7-23(21)33-24(34-25)16-10-12-31-13-11-16/h1-15H,(H,32,33,34).
What are the key properties of N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 476.43 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).