N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C29H19F3N4O2 — CID 134265050

IUPACN-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)cc3cncnc23)c1
InChIInChI=1S/C29H19F3N4O2/c1-2-26(37)36-23-5-3-4-19(13-23)25-14-20(12-21-16-33-17-35-28(21)25)18-6-8-24(9-7-18)38-27-15-22(10-11-34-27)29(30,31)32/h2-17H,1H2,(H,36,37)
InChIKeyMVUXHOXHLCQQBP-UHFFFAOYSA-N
MW512.49 g/mol
LogP7.29
Rot. Bonds6

About N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134265050) has the molecular formula C29H19F3N4O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134265050
Molecular FormulaC29H19F3N4O2
Molecular Weight512.49 g/mol
Exact Mass512.15
IUPAC NameN-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)cc3cncnc23)c1
InChIInChI=1S/C29H19F3N4O2/c1-2-26(37)36-23-5-3-4-19(13-23)25-14-20(12-21-16-33-17-35-28(21)25)18-6-8-24(9-7-18)38-27-15-22(10-11-34-27)29(30,31)32/h2-17H,1H2,(H,36,37)
InChIKeyMVUXHOXHLCQQBP-UHFFFAOYSA-N
XLogP7.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134265050) is N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)cc3cncnc23)c1.
What is the InChIKey of N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is MVUXHOXHLCQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O2/c1-2-26(37)36-23-5-3-4-19(13-23)25-14-20(12-21-16-33-17-35-28(21)25)18-6-8-24(9-7-18)38-27-15-22(10-11-34-27)29(30,31)32/h2-17H,1H2,(H,36,37).
What are the key properties of N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 512.49 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134265050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).