3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C15H22F3N5O5 — CID 155950320

IUPAC3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCC1CCCCN1C(=O)NCCn1cncn1
InChIInChI=1S/C13H21N5O3.C2HF3O2/c19-12(20)5-4-11-3-1-2-7-18(11)13(21)15-6-8-17-10-14-9-16-17;3-2(4,5)1(6)7/h9-11H,1-8H2,(H,15,21)(H,19,20);(H,6,7)
InChIKeyVQVYEBKAPRWBPA-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.34
Rot. Bonds6

About 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155950320) has the molecular formula C15H22F3N5O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155950320
Molecular FormulaC15H22F3N5O5
Molecular Weight409.37 g/mol
Exact Mass409.16
IUPAC Name3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCC1CCCCN1C(=O)NCCn1cncn1
InChIInChI=1S/C13H21N5O3.C2HF3O2/c19-12(20)5-4-11-3-1-2-7-18(11)13(21)15-6-8-17-10-14-9-16-17;3-2(4,5)1(6)7/h9-11H,1-8H2,(H,15,21)(H,19,20);(H,6,7)
InChIKeyVQVYEBKAPRWBPA-UHFFFAOYSA-N
XLogP1.34
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 155950320) is 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCC1CCCCN1C(=O)NCCn1cncn1.
What is the InChIKey of 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VQVYEBKAPRWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3.C2HF3O2/c19-12(20)5-4-11-3-1-2-7-18(11)13(21)15-6-8-17-10-14-9-16-17;3-2(4,5)1(6)7/h9-11H,1-8H2,(H,15,21)(H,19,20);(H,6,7).
What are the key properties of 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 409.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]piperidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155950320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).