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

C21H17F4N7O2 — CID 177060610

IUPAC3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(OCC(F)(F)F)c(F)c2)nccn1-c1ccc(CCc2nn[nH]n2)cc1
InChIInChI=1S/C21H17F4N7O2/c22-16-11-14(4-7-17(16)34-12-21(23,24)25)27-19-20(33)32(10-9-26-19)15-5-1-13(2-6-15)3-8-18-28-30-31-29-18/h1-2,4-7,9-11H,3,8,12H2,(H,26,27)(H,28,29,30,31)
InChIKeyXKVKVTHGNWSOMA-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.35
Rot. Bonds8

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

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (PubChem CID 177060610) has the molecular formula C21H17F4N7O2 and a molecular weight of 475.41 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
PubChem CID177060610
Molecular FormulaC21H17F4N7O2
Molecular Weight475.41 g/mol
Exact Mass475.14
IUPAC Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(OCC(F)(F)F)c(F)c2)nccn1-c1ccc(CCc2nn[nH]n2)cc1
InChIInChI=1S/C21H17F4N7O2/c22-16-11-14(4-7-17(16)34-12-21(23,24)25)27-19-20(33)32(10-9-26-19)15-5-1-13(2-6-15)3-8-18-28-30-31-29-18/h1-2,4-7,9-11H,3,8,12H2,(H,26,27)(H,28,29,30,31)
InChIKeyXKVKVTHGNWSOMA-UHFFFAOYSA-N
XLogP3.35
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060751
3-(2-fluoro-5-hydroxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060397
3-(4-cyclopropyl-2-fluoroanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060542
3-(2-ethoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060777
3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060723
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-[3-fluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
CID 53236734
3-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)pyrazin-2-one
CID 20941583
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-one
CID 18591923
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (CID 177060610) is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The canonical SMILES for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is O=c1c(Nc2ccc(OCC(F)(F)F)c(F)c2)nccn1-c1ccc(CCc2nn[nH]n2)cc1.
What is the InChIKey of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The InChIKey is XKVKVTHGNWSOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2/c22-16-11-14(4-7-17(16)34-12-21(23,24)25)27-19-20(33)32(10-9-26-19)15-5-1-13(2-6-15)3-8-18-28-30-31-29-18/h1-2,4-7,9-11H,3,8,12H2,(H,26,27)(H,28,29,30,31).
What are the key properties of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one has a molecular weight of 475.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is sourced from PubChem (CID 177060610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).