2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H26F3N5O4 — CID 118744170

IUPAC2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7)
InChIKeyPECBYNMSOBIEQA-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.28
Rot. Bonds4

About 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744170) has the molecular formula C17H26F3N5O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118744170
Molecular FormulaC17H26F3N5O4
Molecular Weight421.42 g/mol
Exact Mass421.19
IUPAC Name2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7)
InChIKeyPECBYNMSOBIEQA-UHFFFAOYSA-N
XLogP1.28
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118744170) is 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PECBYNMSOBIEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.C2HF3O2/c1-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).