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

C21H22F4N6O2 — CID 154891013

IUPAC5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCC(n3cc(-c4ccc(F)cc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN6.C2HF3O2/c1-14-21-10-15(11-22-14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)16-2-4-17(20)5-3-16;3-2(4,5)1(6)7/h2-5,10-11,13,18H,6-9,12H2,1H3;(H,6,7)
InChIKeyVWWCSHUEPMACPD-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.65
Rot. Bonds4

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

5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154891013) has the molecular formula C21H22F4N6O2 and a molecular weight of 466.44 g/mol. Its IUPAC name is 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154891013
Molecular FormulaC21H22F4N6O2
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCC(n3cc(-c4ccc(F)cc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN6.C2HF3O2/c1-14-21-10-15(11-22-14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)16-2-4-17(20)5-3-16;3-2(4,5)1(6)7/h2-5,10-11,13,18H,6-9,12H2,1H3;(H,6,7)
InChIKeyVWWCSHUEPMACPD-UHFFFAOYSA-N
XLogP3.65
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid (CID 154891013) is 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid is Cc1ncc(CN2CCC(n3cc(-c4ccc(F)cc4)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is VWWCSHUEPMACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6.C2HF3O2/c1-14-21-10-15(11-22-14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)16-2-4-17(20)5-3-16;3-2(4,5)1(6)7/h2-5,10-11,13,18H,6-9,12H2,1H3;(H,6,7).
What are the key properties of 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid?
5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 466.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).