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

C26H24FN5O4 — CID 88948640

IUPAC2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc4c(c3)CCO4)c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C26H24FN5O4/c27-21-3-1-2-18(14-21)22(13-17-4-5-23-19(12-17)6-11-36-23)25(34)31-7-9-32(10-8-31)26-28-15-20(16-29-26)24(33)30-35/h1-5,12-16,35H,6-11H2,(H,30,33)/b22-13+
InChIKeyMQABUZMTGBCNNV-LPYMAVHISA-N
MW489.51 g/mol
LogP2.56
Rot. Bonds5

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

2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 88948640) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID88948640
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc4c(c3)CCO4)c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C26H24FN5O4/c27-21-3-1-2-18(14-21)22(13-17-4-5-23-19(12-17)6-11-36-23)25(34)31-7-9-32(10-8-31)26-28-15-20(16-29-26)24(33)30-35/h1-5,12-16,35H,6-11H2,(H,30,33)/b22-13+
InChIKeyMQABUZMTGBCNNV-LPYMAVHISA-N
XLogP2.56
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 88948640) is 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(C(=O)/C(=C/c3ccc4c(c3)CCO4)c3cccc(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is MQABUZMTGBCNNV-LPYMAVHISA-N. The full InChI is InChI=1S/C26H24FN5O4/c27-21-3-1-2-18(14-21)22(13-17-4-5-23-19(12-17)6-11-36-23)25(34)31-7-9-32(10-8-31)26-28-15-20(16-29-26)24(33)30-35/h1-5,12-16,35H,6-11H2,(H,30,33)/b22-13+.
What are the key properties of 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 88948640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).