2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide

C22H25ClFN5O3 — CID 134584055

IUPAC2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESNNC(=O)c1ccc(CNC(=O)N2CCN(C3COC3)CC2c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C22H25ClFN5O3/c23-17-3-1-2-14(8-17)20-11-28(18-12-32-13-18)6-7-29(20)22(31)26-10-16-5-4-15(9-19(16)24)21(30)27-25/h1-5,8-9,18,20H,6-7,10-13,25H2,(H,26,31)(H,27,30)
InChIKeyZTEUHVXLTKLPLW-UHFFFAOYSA-N
MW461.93 g/mol
LogP2.05
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide

2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide (PubChem CID 134584055) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide
PubChem CID134584055
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESNNC(=O)c1ccc(CNC(=O)N2CCN(C3COC3)CC2c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C22H25ClFN5O3/c23-17-3-1-2-14(8-17)20-11-28(18-12-32-13-18)6-7-29(20)22(31)26-10-16-5-4-15(9-19(16)24)21(30)27-25/h1-5,8-9,18,20H,6-7,10-13,25H2,(H,26,31)(H,27,30)
InChIKeyZTEUHVXLTKLPLW-UHFFFAOYSA-N
XLogP2.05
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide (CID 134584055) is 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide is NNC(=O)c1ccc(CNC(=O)N2CCN(C3COC3)CC2c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The InChIKey is ZTEUHVXLTKLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c23-17-3-1-2-14(8-17)20-11-28(18-12-32-13-18)6-7-29(20)22(31)26-10-16-5-4-15(9-19(16)24)21(30)27-25/h1-5,8-9,18,20H,6-7,10-13,25H2,(H,26,31)(H,27,30).
What are the key properties of 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 134584055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).