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

C21H30F3N5O4 — CID 67834697

IUPAC2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-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)C(C)C2)cc1
InChIInChI=1S/C19H29N5O2.C2HF3O2/c1-14-12-23(16-4-2-15(3-5-16)19(20)21)10-11-24(14)17-6-8-22(9-7-17)13-18(25)26;3-2(4,5)1(6)7/h2-5,14,17H,6-13H2,1H3,(H3,20,21)(H,25,26);(H,6,7)
InChIKeyQDIYVUPEISSKRH-UHFFFAOYSA-N
MW473.50 g/mol
LogP1.66
Rot. Bonds5

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

2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67834697) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67834697
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-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)C(C)C2)cc1
InChIInChI=1S/C19H29N5O2.C2HF3O2/c1-14-12-23(16-4-2-15(3-5-16)19(20)21)10-11-24(14)17-6-8-22(9-7-17)13-18(25)26;3-2(4,5)1(6)7/h2-5,14,17H,6-13H2,1H3,(H3,20,21)(H,25,26);(H,6,7)
InChIKeyQDIYVUPEISSKRH-UHFFFAOYSA-N
XLogP1.66
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67834697) is 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-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)C(C)C2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QDIYVUPEISSKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.C2HF3O2/c1-14-12-23(16-4-2-15(3-5-16)19(20)21)10-11-24(14)17-6-8-22(9-7-17)13-18(25)26;3-2(4,5)1(6)7/h2-5,14,17H,6-13H2,1H3,(H3,20,21)(H,25,26);(H,6,7).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-(4-carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 473.50 g/mol, XLogP of 1.66, 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)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67834697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).