4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

C22H26ClF6N7O5 — CID 154891231

IUPAC4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CN(Cc2cn(CC3CCN(c4ncccc4Cl)CC3)nn2)CCN1
InChIInChI=1S/C18H24ClN7O.2C2HF3O2/c19-16-2-1-5-21-18(16)25-7-3-14(4-8-25)10-26-12-15(22-23-26)11-24-9-6-20-17(27)13-24;2*3-2(4,5)1(6)7/h1-2,5,12,14H,3-4,6-11,13H2,(H,20,27);2*(H,6,7)
InChIKeyFPUNWRUPTGAZRK-UHFFFAOYSA-N
MW617.94 g/mol
LogP2.44
Rot. Bonds5

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

4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891231) has the molecular formula C22H26ClF6N7O5 and a molecular weight of 617.94 g/mol. Its IUPAC name is 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891231
Molecular FormulaC22H26ClF6N7O5
Molecular Weight617.94 g/mol
Exact Mass617.16
IUPAC Name4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CN(Cc2cn(CC3CCN(c4ncccc4Cl)CC3)nn2)CCN1
InChIInChI=1S/C18H24ClN7O.2C2HF3O2/c19-16-2-1-5-21-18(16)25-7-3-14(4-8-25)10-26-12-15(22-23-26)11-24-9-6-20-17(27)13-24;2*3-2(4,5)1(6)7/h1-2,5,12,14H,3-4,6-11,13H2,(H,20,27);2*(H,6,7)
InChIKeyFPUNWRUPTGAZRK-UHFFFAOYSA-N
XLogP2.44
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.94
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
CID 45246542
N-cyclohexyl-3-[[4-[(3-oxopiperazin-1-yl)methyl]triazol-1-yl]methyl]piperidine-1-carboxamide
CID 45238233
6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 154888984
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
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
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154889122
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154924728
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CN(Cc2cn(CC3CCN(c4ncccc4Cl)CC3)nn2)CCN1.
What is the InChIKey of 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FPUNWRUPTGAZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O.2C2HF3O2/c19-16-2-1-5-21-18(16)25-7-3-14(4-8-25)10-26-12-15(22-23-26)11-24-9-6-20-17(27)13-24;2*3-2(4,5)1(6)7/h1-2,5,12,14H,3-4,6-11,13H2,(H,20,27);2*(H,6,7).
What are the key properties of 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.94 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).