5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C20H17F3N6O — CID 70798540

IUPAC5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)(F)F)C5)nc4c3)ccc2o1
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)17-10-29(6-5-25-17)18-9-26-13-3-1-11(7-14(13)27-18)12-2-4-16-15(8-12)28-19(24)30-16/h1-4,7-9,17,25H,5-6,10H2,(H2,24,28)
InChIKeyBRRMDVPTDUISIC-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.36
Rot. Bonds2

About 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798540) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798540
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)(F)F)C5)nc4c3)ccc2o1
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)17-10-29(6-5-25-17)18-9-26-13-3-1-11(7-14(13)27-18)12-2-4-16-15(8-12)28-19(24)30-16/h1-4,7-9,17,25H,5-6,10H2,(H2,24,28)
InChIKeyBRRMDVPTDUISIC-UHFFFAOYSA-N
XLogP3.36
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798540) is 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)(F)F)C5)nc4c3)ccc2o1.
What is the InChIKey of 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is BRRMDVPTDUISIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c21-20(22,23)17-10-29(6-5-25-17)18-9-26-13-3-1-11(7-14(13)27-18)12-2-4-16-15(8-12)28-19(24)30-16/h1-4,7-9,17,25H,5-6,10H2,(H2,24,28).
What are the key properties of 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 414.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(trifluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).