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

C24H30F2N6O2 — CID 42623859

IUPAC1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C24H30F2N6O2/c25-19-2-7-22(23(26)14-19)24(33,16-32-18-28-17-29-32)15-31-11-9-30(10-12-31)8-1-13-34-21-5-3-20(27)4-6-21/h2-7,14,17-18,33H,1,8-13,15-16,27H2
InChIKeyFKRLVPNDXDELIF-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.11
Rot. Bonds10

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

1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623859) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623859
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C24H30F2N6O2/c25-19-2-7-22(23(26)14-19)24(33,16-32-18-28-17-29-32)15-31-11-9-30(10-12-31)8-1-13-34-21-5-3-20(27)4-6-21/h2-7,14,17-18,33H,1,8-13,15-16,27H2
InChIKeyFKRLVPNDXDELIF-UHFFFAOYSA-N
XLogP2.11
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623859) is 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is FKRLVPNDXDELIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c25-19-2-7-22(23(26)14-19)24(33,16-32-18-28-17-29-32)15-31-11-9-30(10-12-31)8-1-13-34-21-5-3-20(27)4-6-21/h2-7,14,17-18,33H,1,8-13,15-16,27H2.
What are the key properties of 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 472.54 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).