[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H21F3N8O — CID 15990022

IUPAC[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F3N8O/c27-26(28,29)18-4-3-5-20(16-18)35-12-14-36(15-13-35)25(38)17-8-10-19(11-9-17)30-23-24-32-33-34-37(24)22-7-2-1-6-21(22)31-23/h1-11,16H,12-15H2,(H,30,31)
InChIKeyRZAILXAMNXAXKG-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.40
Rot. Bonds4

About [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 15990022) has the molecular formula C26H21F3N8O and a molecular weight of 518.50 g/mol. Its IUPAC name is [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID15990022
Molecular FormulaC26H21F3N8O
Molecular Weight518.50 g/mol
Exact Mass518.18
IUPAC Name[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F3N8O/c27-26(28,29)18-4-3-5-20(16-18)35-12-14-36(15-13-35)25(38)17-8-10-19(11-9-17)30-23-24-32-33-34-37(24)22-7-2-1-6-21(22)31-23/h1-11,16H,12-15H2,(H,30,31)
InChIKeyRZAILXAMNXAXKG-UHFFFAOYSA-N
XLogP4.40
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 15990022) is [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is RZAILXAMNXAXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O/c27-26(28,29)18-4-3-5-20(16-18)35-12-14-36(15-13-35)25(38)17-8-10-19(11-9-17)30-23-24-32-33-34-37(24)22-7-2-1-6-21(22)31-23/h1-11,16H,12-15H2,(H,30,31).
What are the key properties of [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 518.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15990022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).