4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid

C18H24F3N5O3 — CID 154887814

IUPAC4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCCN(c3ccnc(C)c3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-13-8-16(5-6-17-13)20-7-3-4-14(9-20)10-21-11-15(12-22-2)18-19-21;3-2(4,5)1(6)7/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3;(H,6,7)
InChIKeyVYONILIIPKQSLE-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.68
Rot. Bonds5

About 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid

4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid (PubChem CID 154887814) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
PubChem CID154887814
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
SMILESCOCc1cn(CC2CCCN(c3ccnc(C)c3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-13-8-16(5-6-17-13)20-7-3-4-14(9-20)10-21-11-15(12-22-2)18-19-21;3-2(4,5)1(6)7/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3;(H,6,7)
InChIKeyVYONILIIPKQSLE-UHFFFAOYSA-N
XLogP2.68
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid (CID 154887814) is 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid is COCc1cn(CC2CCCN(c3ccnc(C)c3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VYONILIIPKQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.C2HF3O2/c1-13-8-16(5-6-17-13)20-7-3-4-14(9-20)10-21-11-15(12-22-2)18-19-21;3-2(4,5)1(6)7/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3;(H,6,7).
What are the key properties of 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid?
4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).