3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

C20H25F3N6O4S — CID 154884469

IUPAC3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NCCN1Cc1cn(C2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2S.C2HF3O2/c1-13-17(25)19-5-8-23(13)10-15-11-24(21-20-15)16-2-6-22(7-3-16)18(26)14-4-9-27-12-14;3-2(4,5)1(6)7/h4,9,11-13,16H,2-3,5-8,10H2,1H3,(H,19,25);(H,6,7)
InChIKeyBGCPDLMPGZXNEH-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.77
Rot. Bonds4

About 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154884469) has the molecular formula C20H25F3N6O4S and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154884469
Molecular FormulaC20H25F3N6O4S
Molecular Weight502.52 g/mol
Exact Mass502.16
IUPAC Name3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NCCN1Cc1cn(C2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2S.C2HF3O2/c1-13-17(25)19-5-8-23(13)10-15-11-24(21-20-15)16-2-6-22(7-3-16)18(26)14-4-9-27-12-14;3-2(4,5)1(6)7/h4,9,11-13,16H,2-3,5-8,10H2,1H3,(H,19,25);(H,6,7)
InChIKeyBGCPDLMPGZXNEH-UHFFFAOYSA-N
XLogP1.77
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (CID 154884469) is 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is CC1C(=O)NCCN1Cc1cn(C2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BGCPDLMPGZXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.C2HF3O2/c1-13-17(25)19-5-8-23(13)10-15-11-24(21-20-15)16-2-6-22(7-3-16)18(26)14-4-9-27-12-14;3-2(4,5)1(6)7/h4,9,11-13,16H,2-3,5-8,10H2,1H3,(H,19,25);(H,6,7).
What are the key properties of 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 502.52 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[1-[1-(thiophene-3-carbonyl)piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).