4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

C18H26F3N5O3 — CID 154891863

IUPAC4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCN(Cc3cccn3C)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-19-7-3-4-16(19)12-20-8-5-14(6-9-20)10-21-11-15(13-22-2)17-18-21;3-2(4,5)1(6)7/h3-4,7,11,14H,5-6,8-10,12-13H2,1-2H3;(H,6,7)
InChIKeyKMSCQJHFLGIDNL-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.31
Rot. Bonds6

About 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154891863) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154891863
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Name4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCN(Cc3cccn3C)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-19-7-3-4-16(19)12-20-8-5-14(6-9-20)10-21-11-15(13-22-2)17-18-21;3-2(4,5)1(6)7/h3-4,7,11,14H,5-6,8-10,12-13H2,1-2H3;(H,6,7)
InChIKeyKMSCQJHFLGIDNL-UHFFFAOYSA-N
XLogP2.31
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
Ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate
CID 156826506
Ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate
CID 162444528
Ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate
CID 172678897
1-[1-[[1-[(5-Ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885664
4-[3-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
CID 154887814
2,2,2-Trifluoroacetic acid;[1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 154887831
1-[1-[1-[(1-Pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888207
[1-[1-[(5-Ethyl-2-pyridinyl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154889382
1-[1-[1-[[1-(2-Fluorophenyl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889933
[1-[[1-[(1-Pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154924448

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 154891863) is 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is COCc1cn(CC2CCN(Cc3cccn3C)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is KMSCQJHFLGIDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.C2HF3O2/c1-19-7-3-4-16(19)12-20-8-5-14(6-9-20)10-21-11-15(13-22-2)17-18-21;3-2(4,5)1(6)7/h3-4,7,11,14H,5-6,8-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).