2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid

C24H30FN5O2 — CID 54117310

IUPAC2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C24H30FN5O2/c25-19-5-1-17(2-6-19)22(24(31)32)30-11-9-21(10-12-30)29-15-13-28(14-16-29)20-7-3-18(4-8-20)23(26)27/h1-8,21-22H,9-16H2,(H3,26,27)(H,31,32)
InChIKeyNLFMBIQMCYQCOH-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid

2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid (PubChem CID 54117310) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid
PubChem CID54117310
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C24H30FN5O2/c25-19-5-1-17(2-6-19)22(24(31)32)30-11-9-21(10-12-30)29-15-13-28(14-16-29)20-7-3-18(4-8-20)23(26)27/h1-8,21-22H,9-16H2,(H3,26,27)(H,31,32)
InChIKeyNLFMBIQMCYQCOH-UHFFFAOYSA-N
XLogP2.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid (CID 54117310) is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid?
The InChIKey is NLFMBIQMCYQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c25-19-5-1-17(2-6-19)22(24(31)32)30-11-9-21(10-12-30)29-15-13-28(14-16-29)20-7-3-18(4-8-20)23(26)27/h1-8,21-22H,9-16H2,(H3,26,27)(H,31,32).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid?
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid has a molecular weight of 439.54 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 54117310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).