2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C18H25F4N7O3 — CID 171686928

IUPAC2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCCC(Cn3cc(CCO)nn3)C2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN7O.C2HF3O2/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24;3-2(4,5)1(6)7/h8,11-12,25H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyCSWHZVCNWFNVLB-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.36
Rot. Bonds6

About 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 171686928) has the molecular formula C18H25F4N7O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID171686928
Molecular FormulaC18H25F4N7O3
Molecular Weight463.44 g/mol
Exact Mass463.20
IUPAC Name2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCCC(Cn3cc(CCO)nn3)C2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN7O.C2HF3O2/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24;3-2(4,5)1(6)7/h8,11-12,25H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyCSWHZVCNWFNVLB-UHFFFAOYSA-N
XLogP1.36
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 171686928) is 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CN(C)c1nc(N2CCCC(Cn3cc(CCO)nn3)C2)ncc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is CSWHZVCNWFNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN7O.C2HF3O2/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24;3-2(4,5)1(6)7/h8,11-12,25H,3-7,9-10H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 463.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).