2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C19H22FN5O3 — CID 46225966

IUPAC2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3F)CO)CC2)nc1
InChIInChI=1S/C19H22FN5O3/c20-17-4-2-1-3-14(17)5-6-16(13-26)24-7-9-25(10-8-24)19-21-11-15(12-22-19)18(27)23-28/h1-6,11-12,16,26,28H,7-10,13H2,(H,23,27)/b6-5+
InChIKeyJGCUARZTOABTQC-AATRIKPKSA-N
MW387.42 g/mol
LogP0.93
Rot. Bonds6

About 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46225966) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID46225966
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3F)CO)CC2)nc1
InChIInChI=1S/C19H22FN5O3/c20-17-4-2-1-3-14(17)5-6-16(13-26)24-7-9-25(10-8-24)19-21-11-15(12-22-19)18(27)23-28/h1-6,11-12,16,26,28H,7-10,13H2,(H,23,27)/b6-5+
InChIKeyJGCUARZTOABTQC-AATRIKPKSA-N
XLogP0.93
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 46225966) is 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3F)CO)CC2)nc1.
What is the InChIKey of 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is JGCUARZTOABTQC-AATRIKPKSA-N. The full InChI is InChI=1S/C19H22FN5O3/c20-17-4-2-1-3-14(17)5-6-16(13-26)24-7-9-25(10-8-24)19-21-11-15(12-22-19)18(27)23-28/h1-6,11-12,16,26,28H,7-10,13H2,(H,23,27)/b6-5+.
What are the key properties of 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46225966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).