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

C20H25F6N7O5 — CID 118746276

IUPAC1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c24-16(13-9-17-12-18-13)22-7-4-8-23-14(19-20-15(23)11-22)10-21-5-2-1-3-6-21;2*3-2(4,5)1(6)7/h9,12H,1-8,10-11H2,(H,17,18);2*(H,6,7)
InChIKeyLDRXIAHUZNHLBB-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.30
Rot. Bonds3

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

1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746276) has the molecular formula C20H25F6N7O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746276
Molecular FormulaC20H25F6N7O5
Molecular Weight557.45 g/mol
Exact Mass557.18
IUPAC Name1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c24-16(13-9-17-12-18-13)22-7-4-8-23-14(19-20-15(23)11-22)10-21-5-2-1-3-6-21;2*3-2(4,5)1(6)7/h9,12H,1-8,10-11H2,(H,17,18);2*(H,6,7)
InChIKeyLDRXIAHUZNHLBB-UHFFFAOYSA-N
XLogP2.30
TPSA157.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746276) is 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCCn2c(CN3CCCCC3)nnc2C1.
What is the InChIKey of 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LDRXIAHUZNHLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.2C2HF3O2/c24-16(13-9-17-12-18-13)22-7-4-8-23-14(19-20-15(23)11-22)10-21-5-2-1-3-6-21;2*3-2(4,5)1(6)7/h9,12H,1-8,10-11H2,(H,17,18);2*(H,6,7).
What are the key properties of 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).