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

C25H30F3N5O2 — CID 70107858

IUPAC2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)19-5-1-17(2-6-19)22(24(34)35)33-11-9-21(10-12-33)32-15-13-31(14-16-32)20-7-3-18(4-8-20)23(29)30/h1-8,21-22H,9-16H2,(H3,29,30)(H,34,35)
InChIKeyAWTNDMVQHDKDJC-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 70107858) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID70107858
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)19-5-1-17(2-6-19)22(24(34)35)33-11-9-21(10-12-33)32-15-13-31(14-16-32)20-7-3-18(4-8-20)23(29)30/h1-8,21-22H,9-16H2,(H3,29,30)(H,34,35)
InChIKeyAWTNDMVQHDKDJC-UHFFFAOYSA-N
XLogP3.40
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.40
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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Related Compounds

methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate
CID 54179796
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 79938375
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
4-[4-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazin-1-yl]benzamide
CID 86969741
(2R)-2-(4-hydroxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97282266
2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 72934020
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 70107858) is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is AWTNDMVQHDKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c26-25(27,28)19-5-1-17(2-6-19)22(24(34)35)33-11-9-21(10-12-33)32-15-13-31(14-16-32)20-7-3-18(4-8-20)23(29)30/h1-8,21-22H,9-16H2,(H3,29,30)(H,34,35).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 3.40, 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-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 70107858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).