1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C18H25F3N6O4 — CID 154886532

IUPAC1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCOc1ccnc(N2CCC(Cn3cc(CC(C)O)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.C2HF3O2/c1-12(23)9-14-11-22(20-19-14)10-13-4-7-21(8-5-13)16-17-6-3-15(18-16)24-2;3-2(4,5)1(6)7/h3,6,11-13,23H,4-5,7-10H2,1-2H3;(H,6,7)
InChIKeyZZTOLAWRUHAFHC-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.55
Rot. Bonds6

About 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154886532) has the molecular formula C18H25F3N6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154886532
Molecular FormulaC18H25F3N6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Name1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCOc1ccnc(N2CCC(Cn3cc(CC(C)O)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.C2HF3O2/c1-12(23)9-14-11-22(20-19-14)10-13-4-7-21(8-5-13)16-17-6-3-15(18-16)24-2;3-2(4,5)1(6)7/h3,6,11-13,23H,4-5,7-10H2,1-2H3;(H,6,7)
InChIKeyZZTOLAWRUHAFHC-UHFFFAOYSA-N
XLogP1.55
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[1-[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885785
[1-[[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890153
2-(1-{[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 29026321
(2R)-1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol
CID 29214694
(2S)-1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol
CID 29214697
3-{1-[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol
CID 29215484
1-(1-{[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 45201787

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 154886532) is 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is COc1ccnc(N2CCC(Cn3cc(CC(C)O)nn3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is ZZTOLAWRUHAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2.C2HF3O2/c1-12(23)9-14-11-22(20-19-14)10-13-4-7-21(8-5-13)16-17-6-3-15(18-16)24-2;3-2(4,5)1(6)7/h3,6,11-13,23H,4-5,7-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).