1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea

C27H28F2N4O3 — CID 10051425

IUPAC1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C27H28F2N4O3/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34/h4-13,26,35H,2,14-19H2,(H2,30,34)
InChIKeyCJHFYNOETGOKCU-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea

1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea (PubChem CID 10051425) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea
PubChem CID10051425
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C27H28F2N4O3/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34/h4-13,26,35H,2,14-19H2,(H2,30,34)
InChIKeyCJHFYNOETGOKCU-UHFFFAOYSA-N
XLogP3.98
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea (CID 10051425) is 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea is NC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea?
The InChIKey is CJHFYNOETGOKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34/h4-13,26,35H,2,14-19H2,(H2,30,34).
What are the key properties of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea?
1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea has a molecular weight of 494.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]-1-hydroxyurea is sourced from PubChem (CID 10051425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).