4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide

C23H26BrFN6O4 — CID 145256911

IUPAC4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1
InChIInChI=1S/C23H26BrFN6O4/c24-18-13-16(1-3-19(18)25)27-22(29-34)21(32)15-5-7-31(8-6-15)23(33)28-17-2-4-20(26-14-17)30-9-11-35-12-10-30/h1-4,13-15,34H,5-12H2,(H,27,29)(H,28,33)
InChIKeyNDSBMHYHTQIGGH-UHFFFAOYSA-N
MW549.40 g/mol
LogP3.34
Rot. Bonds5

About 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 145256911) has the molecular formula C23H26BrFN6O4 and a molecular weight of 549.40 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
PubChem CID145256911
Molecular FormulaC23H26BrFN6O4
Molecular Weight549.40 g/mol
Exact Mass548.12
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1
InChIInChI=1S/C23H26BrFN6O4/c24-18-13-16(1-3-19(18)25)27-22(29-34)21(32)15-5-7-31(8-6-15)23(33)28-17-2-4-20(26-14-17)30-9-11-35-12-10-30/h1-4,13-15,34H,5-12H2,(H,27,29)(H,28,33)
InChIKeyNDSBMHYHTQIGGH-UHFFFAOYSA-N
XLogP3.34
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide (CID 145256911) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is NDSBMHYHTQIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN6O4/c24-18-13-16(1-3-19(18)25)27-22(29-34)21(32)15-5-7-31(8-6-15)23(33)28-17-2-4-20(26-14-17)30-9-11-35-12-10-30/h1-4,13-15,34H,5-12H2,(H,27,29)(H,28,33).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide?
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 549.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 145256911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).