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

C21H30F3N5O4 — CID 67834706

IUPAC2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2ccc(C=NN)cc2)CCN1C1CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.C2HF3O2/c1-15-13-23(17-4-2-16(3-5-17)12-21-20)10-11-24(15)18-6-8-22(9-7-18)14-19(25)26;3-2(4,5)1(6)7/h2-5,12,15,18H,6-11,13-14,20H2,1H3,(H,25,26);(H,6,7)
InChIKeyXURZPQYOXATOKI-UHFFFAOYSA-N
MW473.50 g/mol
LogP1.67
Rot. Bonds5

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

2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67834706) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67834706
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2ccc(C=NN)cc2)CCN1C1CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.C2HF3O2/c1-15-13-23(17-4-2-16(3-5-17)12-21-20)10-11-24(15)18-6-8-22(9-7-18)14-19(25)26;3-2(4,5)1(6)7/h2-5,12,15,18H,6-11,13-14,20H2,1H3,(H,25,26);(H,6,7)
InChIKeyXURZPQYOXATOKI-UHFFFAOYSA-N
XLogP1.67
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.67
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)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67834706) is 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CC1CN(c2ccc(C=NN)cc2)CCN1C1CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XURZPQYOXATOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.C2HF3O2/c1-15-13-23(17-4-2-16(3-5-17)12-21-20)10-11-24(15)18-6-8-22(9-7-18)14-19(25)26;3-2(4,5)1(6)7/h2-5,12,15,18H,6-11,13-14,20H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 473.50 g/mol, XLogP of 1.67, 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)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67834706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).