3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one

C22H20F3N7O2 — CID 177060751

IUPAC3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESCc1ccc(OCC(F)(F)F)c(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c1
InChIInChI=1S/C22H20F3N7O2/c1-14-2-8-18(34-13-22(23,24)25)17(12-14)27-20-21(33)32(11-10-26-20)16-6-3-15(4-7-16)5-9-19-28-30-31-29-19/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,26,27)(H,28,29,30,31)
InChIKeyXFFUDNHRBAPGSM-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.52
Rot. Bonds8

About 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one

3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (PubChem CID 177060751) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
PubChem CID177060751
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESCc1ccc(OCC(F)(F)F)c(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c1
InChIInChI=1S/C22H20F3N7O2/c1-14-2-8-18(34-13-22(23,24)25)17(12-14)27-20-21(33)32(11-10-26-20)16-6-3-15(4-7-16)5-9-19-28-30-31-29-19/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,26,27)(H,28,29,30,31)
InChIKeyXFFUDNHRBAPGSM-UHFFFAOYSA-N
XLogP3.52
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060610
3-(2-ethoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060777
3-(2-fluoro-5-hydroxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060397
3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060723
3-(4-cyclopropyl-2-fluoroanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060542
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
3-(2-chloro-4-cyclopentyloxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060611
3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060677
1-(4-methylphenyl)-3-[(4-methylphenyl)methylamino]pyrazin-2-one
CID 20941568
3-[(3,4-dimethoxyphenyl)methylamino]-1-(3,5-dimethylphenyl)pyrazin-2-one
CID 16824606
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 18591886

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (CID 177060751) is 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The canonical SMILES for 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is Cc1ccc(OCC(F)(F)F)c(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c1.
What is the InChIKey of 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The InChIKey is XFFUDNHRBAPGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-14-2-8-18(34-13-22(23,24)25)17(12-14)27-20-21(33)32(11-10-26-20)16-6-3-15(4-7-16)5-9-19-28-30-31-29-19/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,26,27)(H,28,29,30,31).
What are the key properties of 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one has a molecular weight of 471.44 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is sourced from PubChem (CID 177060751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).