[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C21H23F6N7O4S — CID 154888166

IUPAC[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(-c4csnn4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7S.2C2HF3O2/c18-9-15-11-24(21-19-15)16-5-7-23(8-6-16)10-13-1-3-14(4-2-13)17-12-25-22-20-17;2*3-2(4,5)1(6)7/h1-4,11-12,16H,5-10,18H2;2*(H,6,7)
InChIKeyZELJYWNDKALCOU-UHFFFAOYSA-N
MW583.52 g/mol
LogP3.36
Rot. Bonds5

About [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888166) has the molecular formula C21H23F6N7O4S and a molecular weight of 583.52 g/mol. Its IUPAC name is [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888166
Molecular FormulaC21H23F6N7O4S
Molecular Weight583.52 g/mol
Exact Mass583.14
IUPAC Name[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1cn(C2CCN(Cc3ccc(-c4csnn4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7S.2C2HF3O2/c18-9-15-11-24(21-19-15)16-5-7-23(8-6-16)10-13-1-3-14(4-2-13)17-12-25-22-20-17;2*3-2(4,5)1(6)7/h1-4,11-12,16H,5-10,18H2;2*(H,6,7)
InChIKeyZELJYWNDKALCOU-UHFFFAOYSA-N
XLogP3.36
TPSA160.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888166) is [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(C2CCN(Cc3ccc(-c4csnn4)cc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZELJYWNDKALCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S.2C2HF3O2/c18-9-15-11-24(21-19-15)16-5-7-23(8-6-16)10-13-1-3-14(4-2-13)17-12-25-22-20-17;2*3-2(4,5)1(6)7/h1-4,11-12,16H,5-10,18H2;2*(H,6,7).
What are the key properties of [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
[1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).