3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

C27H29F6N5O9 — CID 87593902

IUPAC3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C23H27N5O5.2C2HF3O2/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18;2*3-2(4,5)1(6)7/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32);2*(H,6,7)
InChIKeyHGTLZEIKWXJEHD-UHFFFAOYSA-N
MW681.54 g/mol
LogP2.24
Rot. Bonds10

About 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87593902) has the molecular formula C27H29F6N5O9 and a molecular weight of 681.54 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87593902
Molecular FormulaC27H29F6N5O9
Molecular Weight681.54 g/mol
Exact Mass681.19
IUPAC Name3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C23H27N5O5.2C2HF3O2/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18;2*3-2(4,5)1(6)7/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32);2*(H,6,7)
InChIKeyHGTLZEIKWXJEHD-UHFFFAOYSA-N
XLogP2.24
TPSA233.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.54
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87593902) is 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HGTLZEIKWXJEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5.2C2HF3O2/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18;2*3-2(4,5)1(6)7/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32);2*(H,6,7).
What are the key properties of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 681.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87593902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).