3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one

C20H15F4N7O2 — CID 177060378

IUPAC3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2F)nccn1-c1ccc(OCCc2nn[nH]n2)cc1
InChIInChI=1S/C20H15F4N7O2/c21-15-11-12(20(22,23)24)1-6-16(15)26-18-19(32)31(9-8-25-18)13-2-4-14(5-3-13)33-10-7-17-27-29-30-28-17/h1-6,8-9,11H,7,10H2,(H,25,26)(H,27,28,29,30)
InChIKeyWEPJLPSKUFBSES-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.27
Rot. Bonds7

About 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one

3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one (PubChem CID 177060378) has the molecular formula C20H15F4N7O2 and a molecular weight of 461.38 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
PubChem CID177060378
Molecular FormulaC20H15F4N7O2
Molecular Weight461.38 g/mol
Exact Mass461.12
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2F)nccn1-c1ccc(OCCc2nn[nH]n2)cc1
InChIInChI=1S/C20H15F4N7O2/c21-15-11-12(20(22,23)24)1-6-16(15)26-18-19(32)31(9-8-25-18)13-2-4-14(5-3-13)33-10-7-17-27-29-30-28-17/h1-6,8-9,11H,7,10H2,(H,25,26)(H,27,28,29,30)
InChIKeyWEPJLPSKUFBSES-UHFFFAOYSA-N
XLogP3.27
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one (CID 177060378) is 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one is O=c1c(Nc2ccc(C(F)(F)F)cc2F)nccn1-c1ccc(OCCc2nn[nH]n2)cc1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one?
The InChIKey is WEPJLPSKUFBSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N7O2/c21-15-11-12(20(22,23)24)1-6-16(15)26-18-19(32)31(9-8-25-18)13-2-4-14(5-3-13)33-10-7-17-27-29-30-28-17/h1-6,8-9,11H,7,10H2,(H,25,26)(H,27,28,29,30).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one?
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one has a molecular weight of 461.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one is sourced from PubChem (CID 177060378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).