[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 154888823

IUPAC[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCc1cn(CC2CCN(C3CCN(c4ccccc4)C3)CC2)nn1
InChIInChI=1S/C19H27N5O.2C2HF3O2/c25-15-17-13-24(21-20-17)12-16-6-9-22(10-7-16)19-8-11-23(14-19)18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-5,13,16,19,25H,6-12,14-15H2;2*(H,6,7)
InChIKeySSGRKPXKJLIXMA-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.03
Rot. Bonds5

About [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888823) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888823
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC Name[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCc1cn(CC2CCN(C3CCN(c4ccccc4)C3)CC2)nn1
InChIInChI=1S/C19H27N5O.2C2HF3O2/c25-15-17-13-24(21-20-17)12-16-6-9-22(10-7-16)19-8-11-23(14-19)18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-5,13,16,19,25H,6-12,14-15H2;2*(H,6,7)
InChIKeySSGRKPXKJLIXMA-UHFFFAOYSA-N
XLogP3.03
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 154888823) is [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCc1cn(CC2CCN(C3CCN(c4ccccc4)C3)CC2)nn1.
What is the InChIKey of [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SSGRKPXKJLIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c25-15-17-13-24(21-20-17)12-16-6-9-22(10-7-16)19-8-11-23(14-19)18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-5,13,16,19,25H,6-12,14-15H2;2*(H,6,7).
What are the key properties of [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)?
[1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).