1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C23H18Cl2F4N4O3 — CID 156514395

IUPAC1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)ccc(Cl)c3OC)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C23H18Cl2F4N4O3/c1-3-18(34)32-6-7-33-17(10-32)30-31-22(33)12-8-14(25)19(16(9-12)36-11-23(27,28)29)20-15(26)5-4-13(24)21(20)35-2/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyZHVZMXWMHLWXIX-UHFFFAOYSA-N
MW545.32 g/mol
LogP5.54
Rot. Bonds6

About 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514395) has the molecular formula C23H18Cl2F4N4O3 and a molecular weight of 545.32 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID156514395
Molecular FormulaC23H18Cl2F4N4O3
Molecular Weight545.32 g/mol
Exact Mass544.07
IUPAC Name1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)ccc(Cl)c3OC)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C23H18Cl2F4N4O3/c1-3-18(34)32-6-7-33-17(10-32)30-31-22(33)12-8-14(25)19(16(9-12)36-11-23(27,28)29)20-15(26)5-4-13(24)21(20)35-2/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyZHVZMXWMHLWXIX-UHFFFAOYSA-N
XLogP5.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

tert-butyl 3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 156514375
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514378
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514396
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514397
1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514401
1-[3-[3-chloro-4-(2-fluoro-6-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514406
2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 126805569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514395) is 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)ccc(Cl)c3OC)c(OCC(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is ZHVZMXWMHLWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F4N4O3/c1-3-18(34)32-6-7-33-17(10-32)30-31-22(33)12-8-14(25)19(16(9-12)36-11-23(27,28)29)20-15(26)5-4-13(24)21(20)35-2/h3-5,8-9H,1,6-7,10-11H2,2H3.
What are the key properties of 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 545.32 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).