N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N5O6 — CID 87603842

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C20H25N5O2.2C2HF3O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;2*3-2(4,5)1(6)7/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);2*(H,6,7)
InChIKeyOXDZSLKUFMVNTR-UHFFFAOYSA-N
MW595.50 g/mol
LogP3.04
Rot. Bonds7

About N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87603842) has the molecular formula C24H27F6N5O6 and a molecular weight of 595.50 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87603842
Molecular FormulaC24H27F6N5O6
Molecular Weight595.50 g/mol
Exact Mass595.19
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C20H25N5O2.2C2HF3O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;2*3-2(4,5)1(6)7/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);2*(H,6,7)
InChIKeyOXDZSLKUFMVNTR-UHFFFAOYSA-N
XLogP3.04
TPSA178.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.50
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87603842) is N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXDZSLKUFMVNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2C2HF3O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;2*3-2(4,5)1(6)7/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);2*(H,6,7).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).