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

C25H31F2N5O2 — CID 42623620

IUPAC2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C25H31F2N5O2/c1-20-4-2-5-22(14-20)34-13-3-8-30-9-11-31(12-10-30)16-25(33,17-32-19-28-18-29-32)23-7-6-21(26)15-24(23)27/h2,4-7,14-15,18-19,33H,3,8-13,16-17H2,1H3
InChIKeyIVJJJRDCDZXTTB-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.84
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623620) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623620
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C25H31F2N5O2/c1-20-4-2-5-22(14-20)34-13-3-8-30-9-11-31(12-10-30)16-25(33,17-32-19-28-18-29-32)23-7-6-21(26)15-24(23)27/h2,4-7,14-15,18-19,33H,3,8-13,16-17H2,1H3
InChIKeyIVJJJRDCDZXTTB-UHFFFAOYSA-N
XLogP2.84
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.84
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-(3-methylphenoxy)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-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623620) is 2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)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-(3-methylphenoxy)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-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1cccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is IVJJJRDCDZXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-20-4-2-5-22(14-20)34-13-3-8-30-9-11-31(12-10-30)16-25(33,17-32-19-28-18-29-32)23-7-6-21(26)15-24(23)27/h2,4-7,14-15,18-19,33H,3,8-13,16-17H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 2.84, 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-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).