1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C20H29F3N6O3 — CID 154887432

IUPAC1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCCc1cnc(C)nc1N1CCC(Cn2cc(C(C)O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6O.C2HF3O2/c1-4-5-16-10-19-14(3)20-18(16)23-8-6-15(7-9-23)11-24-12-17(13(2)25)21-22-24;3-2(4,5)1(6)7/h10,12-13,15,25H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyBNRPDXWJDWBVQE-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.93
Rot. Bonds6

About 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154887432) has the molecular formula C20H29F3N6O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154887432
Molecular FormulaC20H29F3N6O3
Molecular Weight458.49 g/mol
Exact Mass458.23
IUPAC Name1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCCCc1cnc(C)nc1N1CCC(Cn2cc(C(C)O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6O.C2HF3O2/c1-4-5-16-10-19-14(3)20-18(16)23-8-6-15(7-9-23)11-24-12-17(13(2)25)21-22-24;3-2(4,5)1(6)7/h10,12-13,15,25H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyBNRPDXWJDWBVQE-UHFFFAOYSA-N
XLogP2.93
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154887432) is 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CCCc1cnc(C)nc1N1CCC(Cn2cc(C(C)O)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is BNRPDXWJDWBVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.C2HF3O2/c1-4-5-16-10-19-14(3)20-18(16)23-8-6-15(7-9-23)11-24-12-17(13(2)25)21-22-24;3-2(4,5)1(6)7/h10,12-13,15,25H,4-9,11H2,1-3H3;(H,6,7).
What are the key properties of 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 458.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).