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

C24H35BrF3N5O4 — CID 70059419

IUPACtert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(Br)c1
InChIInChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-20(29)15-26-8-6-17(7-9-26)27-10-12-28(13-11-27)19-5-4-16(21(24)25)14-18(19)23;3-2(4,5)1(6)7/h4-5,14,17H,6-13,15H2,1-3H3,(H3,24,25);(H,6,7)
InChIKeyQUSICAPMGRLIQU-UHFFFAOYSA-N
MW594.47 g/mol
LogP3.29
Rot. Bonds5

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

tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059419) 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-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059419
Molecular FormulaC24H35BrF3N5O4
Molecular Weight594.47 g/mol
Exact Mass593.18
IUPAC Nametert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(Br)c1
InChIInChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-20(29)15-26-8-6-17(7-9-26)27-10-12-28(13-11-27)19-5-4-16(21(24)25)14-18(19)23;3-2(4,5)1(6)7/h4-5,14,17H,6-13,15H2,1-3H3,(H3,24,25);(H,6,7)
InChIKeyQUSICAPMGRLIQU-UHFFFAOYSA-N
XLogP3.29
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059419) is tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)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-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is QUSICAPMGRLIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN5O2.C2HF3O2/c1-22(2,3)30-20(29)15-26-8-6-17(7-9-26)27-10-12-28(13-11-27)19-5-4-16(21(24)25)14-18(19)23;3-2(4,5)1(6)7/h4-5,14,17H,6-13,15H2,1-3H3,(H3,24,25);(H,6,7).
What are the key properties of tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 594.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(2-bromo-4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).