1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H17F5N4O — CID 118019050

IUPAC1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C22H17F5N4O/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(22(25,26)27)15(11-19(16)28-12-29-21)14-4-3-13(23)9-18(14)24/h2-4,9-12H,1,5-8H2
InChIKeyGXLLVQPUXRMPLE-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.43
Rot. Bonds3

About 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019050) has the molecular formula C22H17F5N4O and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019050
Molecular FormulaC22H17F5N4O
Molecular Weight448.40 g/mol
Exact Mass448.13
IUPAC Name1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C22H17F5N4O/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(22(25,26)27)15(11-19(16)28-12-29-21)14-4-3-13(23)9-18(14)24/h2-4,9-12H,1,5-8H2
InChIKeyGXLLVQPUXRMPLE-UHFFFAOYSA-N
XLogP4.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
1-[4-(6-methyl-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 146551697
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019050) is 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GXLLVQPUXRMPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(22(25,26)27)15(11-19(16)28-12-29-21)14-4-3-13(23)9-18(14)24/h2-4,9-12H,1,5-8H2.
What are the key properties of 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 448.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).