2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 70058146

IUPAC2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C18H27N5O2.C2HF3O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;3-2(4,5)1(6)7/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);(H,6,7)
InChIKeyTXZQLCFLDFRRTI-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.27
Rot. Bonds5

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

2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 70058146) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID70058146
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C18H27N5O2.C2HF3O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;3-2(4,5)1(6)7/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);(H,6,7)
InChIKeyTXZQLCFLDFRRTI-UHFFFAOYSA-N
XLogP1.27
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 173614
CID 173614
CID 10337581
CID 10337581
CID 10434622
CID 10434622
CID 10449799
CID 10449799
CID 10246983
CID 10246983
CID 44459361
CID 44459361
CID 9950809
CID 9950809
CID 16759148
CID 16759148
CID 173613
CID 173613
CID 10383845
CID 10383845
CID 21217914
CID 21217914
CID 21217935
CID 21217935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 70058146) is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TXZQLCFLDFRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;3-2(4,5)1(6)7/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);(H,6,7).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).