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

C23H19ClF4N4O2 — CID 118019026

IUPAC1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C23H19ClF4N4O2/c1-3-17(33)31-7-9-32(10-8-31)22-19-15(29-12-30-22)11-13(21(24)20(19)23(26,27)28)18-14(25)5-4-6-16(18)34-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyJMVDILMUHIXQLE-UHFFFAOYSA-N
MW494.88 g/mol
LogP4.95
Rot. Bonds4

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

1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019026) has the molecular formula C23H19ClF4N4O2 and a molecular weight of 494.88 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019026
Molecular FormulaC23H19ClF4N4O2
Molecular Weight494.88 g/mol
Exact Mass494.11
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C23H19ClF4N4O2/c1-3-17(33)31-7-9-32(10-8-31)22-19-15(29-12-30-22)11-13(21(24)20(19)23(26,27)28)18-14(25)5-4-6-16(18)34-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyJMVDILMUHIXQLE-UHFFFAOYSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 54.95
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-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019026) is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(C(F)(F)F)c23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JMVDILMUHIXQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O2/c1-3-17(33)31-7-9-32(10-8-31)22-19-15(29-12-30-22)11-13(21(24)20(19)23(26,27)28)18-14(25)5-4-6-16(18)34-2/h3-6,11-12H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 494.88 g/mol, XLogP of 4.95, 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-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).