tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C23H35F3N6O4 — CID 70060091

IUPACtert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)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)cn1
InChIInChI=1S/C21H34N6O2.C2HF3O2/c1-21(2,3)29-19(28)15-25-8-6-16(7-9-25)26-10-12-27(13-11-26)17-4-5-18(20(22)23)24-14-17;3-2(4,5)1(6)7/h4-5,14,16H,6-13,15H2,1-3H3,(H3,22,23);(H,6,7)
InChIKeyMLZQLHJMTXDIFT-UHFFFAOYSA-N
MW516.57 g/mol
LogP1.93
Rot. Bonds5

About tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70060091) has the molecular formula C23H35F3N6O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70060091
Molecular FormulaC23H35F3N6O4
Molecular Weight516.57 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)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)cn1
InChIInChI=1S/C21H34N6O2.C2HF3O2/c1-21(2,3)29-19(28)15-25-8-6-16(7-9-25)26-10-12-27(13-11-26)17-4-5-18(20(22)23)24-14-17;3-2(4,5)1(6)7/h4-5,14,16H,6-13,15H2,1-3H3,(H3,22,23);(H,6,7)
InChIKeyMLZQLHJMTXDIFT-UHFFFAOYSA-N
XLogP1.93
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70060091) is tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)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)cn1.
What is the InChIKey of tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is MLZQLHJMTXDIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2.C2HF3O2/c1-21(2,3)29-19(28)15-25-8-6-16(7-9-25)26-10-12-27(13-11-26)17-4-5-18(20(22)23)24-14-17;3-2(4,5)1(6)7/h4-5,14,16H,6-13,15H2,1-3H3,(H3,22,23);(H,6,7).
What are the key properties of tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 516.57 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70060091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).