2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C24H28F2N6O4 — CID 42623786

IUPAC2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2N6O4/c25-19-6-7-20(21(26)14-19)24(33,16-31-18-27-17-28-31)15-30-11-9-29(10-12-30)8-3-13-36-23-5-2-1-4-22(23)32(34)35/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2
InChIKeyDEXLHGUJRFRTOF-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.44
Rot. Bonds11

About 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623786) has the molecular formula C24H28F2N6O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623786
Molecular FormulaC24H28F2N6O4
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2N6O4/c25-19-6-7-20(21(26)14-19)24(33,16-31-18-27-17-28-31)15-30-11-9-29(10-12-30)8-3-13-36-23-5-2-1-4-22(23)32(34)35/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2
InChIKeyDEXLHGUJRFRTOF-UHFFFAOYSA-N
XLogP2.44
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623786) is 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is O=[N+]([O-])c1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is DEXLHGUJRFRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O4/c25-19-6-7-20(21(26)14-19)24(33,16-31-18-27-17-28-31)15-30-11-9-29(10-12-30)8-3-13-36-23-5-2-1-4-22(23)32(34)35/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 502.52 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).