2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 70058509

IUPAC2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNN=Cc1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c19-20-13-15-1-3-16(4-2-15)22-9-11-23(12-10-22)17-5-7-21(8-6-17)14-18(24)25;3-2(4,5)1(6)7/h1-4,13,17H,5-12,14,19H2,(H,24,25);(H,6,7)
InChIKeyHIVZPBYKMRWFRE-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.28
Rot. Bonds5

About 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 70058509) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID70058509
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNN=Cc1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c19-20-13-15-1-3-16(4-2-15)22-9-11-23(12-10-22)17-5-7-21(8-6-17)14-18(24)25;3-2(4,5)1(6)7/h1-4,13,17H,5-12,14,19H2,(H,24,25);(H,6,7)
InChIKeyHIVZPBYKMRWFRE-UHFFFAOYSA-N
XLogP1.28
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 70058509) is 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is NN=Cc1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HIVZPBYKMRWFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c19-20-13-15-1-3-16(4-2-15)22-9-11-23(12-10-22)17-5-7-21(8-6-17)14-18(24)25;3-2(4,5)1(6)7/h1-4,13,17H,5-12,14,19H2,(H,24,25);(H,6,7).
What are the key properties of 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70058509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).