5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid

C21H29F3N6O2 — CID 154884429

IUPAC5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCC(n3cc(C4CCCCC4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.C2HF3O2/c1-15-20-11-16(12-21-15)13-24-9-7-18(8-10-24)25-14-19(22-23-25)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h11-12,14,17-18H,2-10,13H2,1H3;(H,6,7)
InChIKeyDRVDLTPGGCGPIL-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.89
Rot. Bonds4

About 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid

5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154884429) has the molecular formula C21H29F3N6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154884429
Molecular FormulaC21H29F3N6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCC(n3cc(C4CCCCC4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.C2HF3O2/c1-15-20-11-16(12-21-15)13-24-9-7-18(8-10-24)25-14-19(22-23-25)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h11-12,14,17-18H,2-10,13H2,1H3;(H,6,7)
InChIKeyDRVDLTPGGCGPIL-UHFFFAOYSA-N
XLogP3.89
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,N-dimethyl-1-(1-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 46989602
5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154888260
(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 154890007
5-[[4-[4-(4-Fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154891013
[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154891449
2-[1-[[1-[5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005
[1-[1-[(2-Cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154924325
5-Methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925169
5-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-methylpyrimidine
CID 28070099
2-methyl-5-[[(3R)-3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methyl]pyrimidine
CID 29184754

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid (CID 154884429) is 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid is Cc1ncc(CN2CCC(n3cc(C4CCCCC4)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is DRVDLTPGGCGPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.C2HF3O2/c1-15-20-11-16(12-21-15)13-24-9-7-18(8-10-24)25-14-19(22-23-25)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h11-12,14,17-18H,2-10,13H2,1H3;(H,6,7).
What are the key properties of 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).