1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

C22H19ClF4N4O — CID 137348786

IUPAC1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
InChIKeyIIOXYCBQJCNGFW-UHFFFAOYSA-N
MW466.87 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 137348786) has the molecular formula C22H19ClF4N4O and a molecular weight of 466.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID137348786
Molecular FormulaC22H19ClF4N4O
Molecular Weight466.87 g/mol
Exact Mass466.12
IUPAC Name1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
InChIKeyIIOXYCBQJCNGFW-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52947459
[6-Chloro-4-(2-chlorophenyl)quinazolin-2-yl]-piperidin-1-ylmethanone
CID 57521596
US11236068, Example 54
CID 146624813
US11236068, Example 8
CID 146624818
US11236068, Example 19
CID 146624830
US11236068, Example 46b
CID 146624832
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 23
CID 146624864
US11236068, Example 22
CID 146624876
US11236068, Example 50
CID 146624900
US11236068, Example 25
CID 146624921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 137348786) is 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is IIOXYCBQJCNGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 466.87 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137348786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).