N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide

C18H13F3N4O — CID 10522352

IUPACN-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C18H13F3N4O/c1-2-16(26)24-13-6-7-15-14(9-13)17(23-10-22-15)25-12-5-3-4-11(8-12)18(19,20)21/h2-10H,1H2,(H,24,26)(H,22,23,25)
InChIKeyLSYGGBSRDNYACG-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.52
Rot. Bonds4

About N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide

N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 10522352) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide
PubChem CID10522352
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC NameN-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C18H13F3N4O/c1-2-16(26)24-13-6-7-15-14(9-13)17(23-10-22-15)25-12-5-3-4-11(8-12)18(19,20)21/h2-10H,1H2,(H,24,26)(H,22,23,25)
InChIKeyLSYGGBSRDNYACG-UHFFFAOYSA-N
XLogP4.52
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide (CID 10522352) is N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is LSYGGBSRDNYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-2-16(26)24-13-6-7-15-14(9-13)17(23-10-22-15)25-12-5-3-4-11(8-12)18(19,20)21/h2-10H,1H2,(H,24,26)(H,22,23,25).
What are the key properties of N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide?
N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 358.32 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10522352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).