2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C25H22FN5O5 — CID 88922922

IUPAC2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C25H22FN5O5/c26-19-4-1-16(2-5-19)11-20(17-3-6-21-22(12-17)36-15-35-21)24(33)30-7-9-31(10-8-30)25-27-13-18(14-28-25)23(32)29-34/h1-6,11-14,34H,7-10,15H2,(H,29,32)/b20-11+
InChIKeyCIYZOUMXQSKJBR-RGVLZGJSSA-N
MW491.48 g/mol
LogP2.35
Rot. Bonds5

About 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 88922922) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID88922922
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C25H22FN5O5/c26-19-4-1-16(2-5-19)11-20(17-3-6-21-22(12-17)36-15-35-21)24(33)30-7-9-31(10-8-30)25-27-13-18(14-28-25)23(32)29-34/h1-6,11-14,34H,7-10,15H2,(H,29,32)/b20-11+
InChIKeyCIYZOUMXQSKJBR-RGVLZGJSSA-N
XLogP2.35
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 88922922) is 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is CIYZOUMXQSKJBR-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H22FN5O5/c26-19-4-1-16(2-5-19)11-20(17-3-6-21-22(12-17)36-15-35-21)24(33)30-7-9-31(10-8-30)25-27-13-18(14-28-25)23(32)29-34/h1-6,11-14,34H,7-10,15H2,(H,29,32)/b20-11+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 88922922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).