9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

C25H27F3N4O4 — CID 86727409

IUPAC9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3ccc(C4CCNC(Cc5ccccc5)C4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-15-23(28)26-25-22-14-29-21-8-7-17(13-20(21)27(15)22)18-9-10-24-19(12-18)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,15,18-19,24H,9-12,14H2,1H3,(H,26,28);(H,6,7)
InChIKeyHHCUXAXXTPXMMT-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.43
Rot. Bonds3

About 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 86727409) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID86727409
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3ccc(C4CCNC(Cc5ccccc5)C4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-15-23(28)26-25-22-14-29-21-8-7-17(13-20(21)27(15)22)18-9-10-24-19(12-18)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,15,18-19,24H,9-12,14H2,1H3,(H,26,28);(H,6,7)
InChIKeyHHCUXAXXTPXMMT-UHFFFAOYSA-N
XLogP3.43
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 86727409) is 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC1C(=O)NN=C2COc3ccc(C4CCNC(Cc5ccccc5)C4)cc3N21.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HHCUXAXXTPXMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C2HF3O2/c1-15-23(28)26-25-22-14-29-21-8-7-17(13-20(21)27(15)22)18-9-10-24-19(12-18)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,15,18-19,24H,9-12,14H2,1H3,(H,26,28);(H,6,7).
What are the key properties of 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 504.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-benzylpiperidin-4-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).