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

C26H19F4N7O — CID 177060677

IUPAC3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2F)nc(-c2ccccc2)cn1-c1ccc(CCc2nn[nH]n2)cc1
InChIInChI=1S/C26H19F4N7O/c27-20-14-18(26(28,29)30)9-12-21(20)31-24-25(38)37(15-22(32-24)17-4-2-1-3-5-17)19-10-6-16(7-11-19)8-13-23-33-35-36-34-23/h1-7,9-12,14-15H,8,13H2,(H,31,32)(H,33,34,35,36)
InChIKeyUHJLIRIUBISPIQ-UHFFFAOYSA-N
MW521.48 g/mol
LogP5.10
Rot. Bonds7

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

3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (PubChem CID 177060677) has the molecular formula C26H19F4N7O and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
PubChem CID177060677
Molecular FormulaC26H19F4N7O
Molecular Weight521.48 g/mol
Exact Mass521.16
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2F)nc(-c2ccccc2)cn1-c1ccc(CCc2nn[nH]n2)cc1
InChIInChI=1S/C26H19F4N7O/c27-20-14-18(26(28,29)30)9-12-21(20)31-24-25(38)37(15-22(32-24)17-4-2-1-3-5-17)19-10-6-16(7-11-19)8-13-23-33-35-36-34-23/h1-7,9-12,14-15H,8,13H2,(H,31,32)(H,33,34,35,36)
InChIKeyUHJLIRIUBISPIQ-UHFFFAOYSA-N
XLogP5.10
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (CID 177060677) is 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is O=c1c(Nc2ccc(C(F)(F)F)cc2F)nc(-c2ccccc2)cn1-c1ccc(CCc2nn[nH]n2)cc1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The InChIKey is UHJLIRIUBISPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O/c27-20-14-18(26(28,29)30)9-12-21(20)31-24-25(38)37(15-22(32-24)17-4-2-1-3-5-17)19-10-6-16(7-11-19)8-13-23-33-35-36-34-23/h1-7,9-12,14-15H,8,13H2,(H,31,32)(H,33,34,35,36).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one has a molecular weight of 521.48 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is sourced from PubChem (CID 177060677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).