1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone

C21H17ClF4N4O2 — CID 134476070

IUPAC1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF4N4O2/c1-12(31)29-4-6-30(7-5-29)20-16-9-17(22)14(10-19(16)27-11-28-20)15-8-13(2-3-18(15)23)32-21(24,25)26/h2-3,8-11H,4-7H2,1H3
InChIKeyFKGQPUQAWCSOTF-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.66
Rot. Bonds3

About 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 134476070) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID134476070
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF4N4O2/c1-12(31)29-4-6-30(7-5-29)20-16-9-17(22)14(10-19(16)27-11-28-20)15-8-13(2-3-18(15)23)32-21(24,25)26/h2-3,8-11H,4-7H2,1H3
InChIKeyFKGQPUQAWCSOTF-UHFFFAOYSA-N
XLogP4.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone (CID 134476070) is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is FKGQPUQAWCSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c1-12(31)29-4-6-30(7-5-29)20-16-9-17(22)14(10-19(16)27-11-28-20)15-8-13(2-3-18(15)23)32-21(24,25)26/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 468.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134476070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).