N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide

C22H17F3N4O3 — CID 136705142

IUPACN-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O3/c1-3-10-29(16-7-5-15(6-8-16)19(31)22(23,24)25)12-14-4-9-18-17(11-14)20(32)28-21(27-18)26-13(2)30/h1,4-9,11H,10,12H2,2H3,(H2,26,27,28,30,32)
InChIKeyXAIIIZGVYVWQOU-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.27
Rot. Bonds6

About N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide

N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide (PubChem CID 136705142) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide
PubChem CID136705142
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC NameN-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O3/c1-3-10-29(16-7-5-15(6-8-16)19(31)22(23,24)25)12-14-4-9-18-17(11-14)20(32)28-21(27-18)26-13(2)30/h1,4-9,11H,10,12H2,2H3,(H2,26,27,28,30,32)
InChIKeyXAIIIZGVYVWQOU-UHFFFAOYSA-N
XLogP3.27
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide 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-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide?
The IUPAC name of N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide (CID 136705142) is N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide?
The canonical SMILES for N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide is C#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide?
The InChIKey is XAIIIZGVYVWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-3-10-29(16-7-5-15(6-8-16)19(31)22(23,24)25)12-14-4-9-18-17(11-14)20(32)28-21(27-18)26-13(2)30/h1,4-9,11H,10,12H2,2H3,(H2,26,27,28,30,32).
What are the key properties of N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide?
N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide has a molecular weight of 442.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]acetamide is sourced from PubChem (CID 136705142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).