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

C24H28F3N5O2 — CID 42623622

IUPAC2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F3N5O2/c25-19-2-5-21(6-3-19)34-13-1-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)22-7-4-20(26)14-23(22)27/h2-7,14,17-18,33H,1,8-13,15-16H2
InChIKeyCWPTVPYDKWPXEM-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.67
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623622) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623622
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F3N5O2/c25-19-2-5-21(6-3-19)34-13-1-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)22-7-4-20(26)14-23(22)27/h2-7,14,17-18,33H,1,8-13,15-16H2
InChIKeyCWPTVPYDKWPXEM-UHFFFAOYSA-N
XLogP2.67
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)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-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623622) is 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CWPTVPYDKWPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c25-19-2-5-21(6-3-19)34-13-1-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)22-7-4-20(26)14-23(22)27/h2-7,14,17-18,33H,1,8-13,15-16H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 475.52 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).