tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C25H38F3N5O4 — CID 70059344

IUPACtert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C=NN)ccc1N1CCN(C2CCN(CC(=O)OC(C)(C)C)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-18-15-19(16-25-24)5-6-21(18)28-13-11-27(12-14-28)20-7-9-26(10-8-20)17-22(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15-16,20H,7-14,17,24H2,1-4H3;(H,6,7)
InChIKeyWDDRKSHBOSDZRH-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059344) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059344
Molecular FormulaC25H38F3N5O4
Molecular Weight529.60 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C=NN)ccc1N1CCN(C2CCN(CC(=O)OC(C)(C)C)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-18-15-19(16-25-24)5-6-21(18)28-13-11-27(12-14-28)20-7-9-26(10-8-20)17-22(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15-16,20H,7-14,17,24H2,1-4H3;(H,6,7)
InChIKeyWDDRKSHBOSDZRH-UHFFFAOYSA-N
XLogP2.85
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059344) is tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is Cc1cc(C=NN)ccc1N1CCN(C2CCN(CC(=O)OC(C)(C)C)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is WDDRKSHBOSDZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.C2HF3O2/c1-18-15-19(16-25-24)5-6-21(18)28-13-11-27(12-14-28)20-7-9-26(10-8-20)17-22(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15-16,20H,7-14,17,24H2,1-4H3;(H,6,7).
What are the key properties of tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).