4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)

C26H29F6N5O8 — CID 87591288

IUPAC4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C22H27N5O4.2C2HF3O2/c23-21(24)16-2-1-3-19(12-16)31-14-17(13-20(28)29)26-22(30)15-6-10-27(11-7-15)18-4-8-25-9-5-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,15,17H,6-7,10-11,13-14H2,(H3,23,24)(H,26,30)(H,28,29);2*(H,6,7)
InChIKeyUTOZYFACOXSYII-UHFFFAOYSA-N
MW653.53 g/mol
LogP2.89
Rot. Bonds9

About 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)

4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87591288) has the molecular formula C26H29F6N5O8 and a molecular weight of 653.53 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87591288
Molecular FormulaC26H29F6N5O8
Molecular Weight653.53 g/mol
Exact Mass653.19
IUPAC Name4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C22H27N5O4.2C2HF3O2/c23-21(24)16-2-1-3-19(12-16)31-14-17(13-20(28)29)26-22(30)15-6-10-27(11-7-15)18-4-8-25-9-5-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,15,17H,6-7,10-11,13-14H2,(H3,23,24)(H,26,30)(H,28,29);2*(H,6,7)
InChIKeyUTOZYFACOXSYII-UHFFFAOYSA-N
XLogP2.89
TPSA216.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.53
LogP ≤ 52.89
H-Bond Donors ≤ 56
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 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87591288) is 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UTOZYFACOXSYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.2C2HF3O2/c23-21(24)16-2-1-3-19(12-16)31-14-17(13-20(28)29)26-22(30)15-6-10-27(11-7-15)18-4-8-25-9-5-18;2*3-2(4,5)1(6)7/h1-5,8-9,12,15,17H,6-7,10-11,13-14H2,(H3,23,24)(H,26,30)(H,28,29);2*(H,6,7).
What are the key properties of 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?
4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87591288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).