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

C22H17ClF4N4O2 — CID 118019011

IUPAC1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H17ClF4N4O2/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27/h2-4,9-12H,1,5-8H2
InChIKeyFWYWFFYCMGFDIK-UHFFFAOYSA-N
MW480.85 g/mol
LogP4.82
Rot. Bonds4

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

1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019011) has the molecular formula C22H17ClF4N4O2 and a molecular weight of 480.85 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019011
Molecular FormulaC22H17ClF4N4O2
Molecular Weight480.85 g/mol
Exact Mass480.10
IUPAC Name1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC(F)(F)F)ccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H17ClF4N4O2/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27/h2-4,9-12H,1,5-8H2
InChIKeyFWYWFFYCMGFDIK-UHFFFAOYSA-N
XLogP4.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019011) is 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=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]prop-2-en-1-one?
The InChIKey is FWYWFFYCMGFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O2/c1-2-20(32)30-5-7-31(8-6-30)21-16-10-17(23)14(11-19(16)28-12-29-21)15-9-13(3-4-18(15)24)33-22(25,26)27/h2-4,9-12H,1,5-8H2.
What are the key properties of 1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 480.85 g/mol, XLogP of 4.82, 4 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]prop-2-en-1-one is sourced from PubChem (CID 118019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).