4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

C23H30F6N6O6 — CID 154885995

IUPAC4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCC(n3cc(CN4CCNC(=O)C4)nn3)CC2)oc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O2.2C2HF3O2/c1-14-9-18(27-15(14)2)12-23-6-3-17(4-7-23)25-11-16(21-22-25)10-24-8-5-20-19(26)13-24;2*3-2(4,5)1(6)7/h9,11,17H,3-8,10,12-13H2,1-2H3,(H,20,26);2*(H,6,7)
InChIKeyBCNKZYZNMWODFN-UHFFFAOYSA-N
MW600.52 g/mol
LogP2.52
Rot. Bonds5

About 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885995) has the molecular formula C23H30F6N6O6 and a molecular weight of 600.52 g/mol. Its IUPAC name is 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885995
Molecular FormulaC23H30F6N6O6
Molecular Weight600.52 g/mol
Exact Mass600.21
IUPAC Name4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCC(n3cc(CN4CCNC(=O)C4)nn3)CC2)oc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O2.2C2HF3O2/c1-14-9-18(27-15(14)2)12-23-6-3-17(4-7-23)25-11-16(21-22-25)10-24-8-5-20-19(26)13-24;2*3-2(4,5)1(6)7/h9,11,17H,3-8,10,12-13H2,1-2H3,(H,20,26);2*(H,6,7)
InChIKeyBCNKZYZNMWODFN-UHFFFAOYSA-N
XLogP2.52
TPSA154.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol
CID 31135307
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887753
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154887955
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154891231
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154889188
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154890418
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one
CID 45182627
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154885995) is 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CCC(n3cc(CN4CCNC(=O)C4)nn3)CC2)oc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BCNKZYZNMWODFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.2C2HF3O2/c1-14-9-18(27-15(14)2)12-23-6-3-17(4-7-23)25-11-16(21-22-25)10-24-8-5-20-19(26)13-24;2*3-2(4,5)1(6)7/h9,11,17H,3-8,10,12-13H2,1-2H3,(H,20,26);2*(H,6,7).
What are the key properties of 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).