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

C24H35BrF3N5O4 — CID 70059421

IUPACtert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3Br)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-21(29)16-26-8-6-18(7-9-26)27-10-12-28(13-11-27)20-5-4-17(15-25-24)14-19(20)23;3-2(4,5)1(6)7/h4-5,14-15,18H,6-13,16,24H2,1-3H3;(H,6,7)
InChIKeyYCXBTKMRPUMDAL-UHFFFAOYSA-N
MW594.47 g/mol
LogP3.30
Rot. Bonds5

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

tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059421) has the molecular formula C24H35BrF3N5O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059421
Molecular FormulaC24H35BrF3N5O4
Molecular Weight594.47 g/mol
Exact Mass593.18
IUPAC Nametert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3Br)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-21(29)16-26-8-6-18(7-9-26)27-10-12-28(13-11-27)20-5-4-17(15-25-24)14-19(20)23;3-2(4,5)1(6)7/h4-5,14-15,18H,6-13,16,24H2,1-3H3;(H,6,7)
InChIKeyYCXBTKMRPUMDAL-UHFFFAOYSA-N
XLogP3.30
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 53.30
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-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059421) is tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3Br)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is YCXBTKMRPUMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-21(29)16-26-8-6-18(7-9-26)27-10-12-28(13-11-27)20-5-4-17(15-25-24)14-19(20)23;3-2(4,5)1(6)7/h4-5,14-15,18H,6-13,16,24H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[4-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 594.47 g/mol, XLogP of 3.30, 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-(2-bromo-4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).