3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O4 — CID 118746465

IUPAC3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(CN4CCCCC4)c3C2)c1
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-2-8-21(9-3-1)13-16-17-14-22(15-6-4-7-18-12-15)10-5-11-23(17)20-19-16;2*3-2(4,5)1(6)7/h4,6-7,12H,1-3,5,8-11,13-14H2;2*(H,6,7)
InChIKeyKINQCUOEGYNUGS-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.34
Rot. Bonds3

About 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746465) has the molecular formula C21H26F6N6O4 and a molecular weight of 540.47 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746465
Molecular FormulaC21H26F6N6O4
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC Name3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(CN4CCCCC4)c3C2)c1
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-2-8-21(9-3-1)13-16-17-14-22(15-6-4-7-18-12-15)10-5-11-23(17)20-19-16;2*3-2(4,5)1(6)7/h4,6-7,12H,1-3,5,8-11,13-14H2;2*(H,6,7)
InChIKeyKINQCUOEGYNUGS-UHFFFAOYSA-N
XLogP3.34
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746465) is 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(CN4CCCCC4)c3C2)c1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KINQCUOEGYNUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.2C2HF3O2/c1-2-8-21(9-3-1)13-16-17-14-22(15-6-4-7-18-12-15)10-5-11-23(17)20-19-16;2*3-2(4,5)1(6)7/h4,6-7,12H,1-3,5,8-11,13-14H2;2*(H,6,7).
What are the key properties of 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).