4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H24F3N7O2 — CID 154886291

IUPAC4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCC(Cn3cc(Cc4ccccc4)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7.C2HF3O2/c20-19-21-9-6-18(22-19)25-10-7-16(8-11-25)13-26-14-17(23-24-26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-6,9,14,16H,7-8,10-13H2,(H2,20,21,22);(H,6,7)
InChIKeyBQJDPPJEDALMLA-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.79
Rot. Bonds5

About 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154886291) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154886291
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCC(Cn3cc(Cc4ccccc4)nn3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7.C2HF3O2/c20-19-21-9-6-18(22-19)25-10-7-16(8-11-25)13-26-14-17(23-24-26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-6,9,14,16H,7-8,10-13H2,(H2,20,21,22);(H,6,7)
InChIKeyBQJDPPJEDALMLA-UHFFFAOYSA-N
XLogP2.79
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154886291) is 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nccc(N2CCC(Cn3cc(Cc4ccccc4)nn3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BQJDPPJEDALMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7.C2HF3O2/c20-19-21-9-6-18(22-19)25-10-7-16(8-11-25)13-26-14-17(23-24-26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-6,9,14,16H,7-8,10-13H2,(H2,20,21,22);(H,6,7).
What are the key properties of 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).