2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C26H33F2N5O2 — CID 42623940

IUPAC2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H33F2N5O2/c27-22-9-10-24(25(28)17-22)26(34,19-33-21-29-20-30-33)18-32-14-12-31(13-15-32)11-5-2-6-16-35-23-7-3-1-4-8-23/h1,3-4,7-10,17,20-21,34H,2,5-6,11-16,18-19H2
InChIKeyYABYEEGNQFFNNY-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.31
Rot. Bonds12

About 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623940) has the molecular formula C26H33F2N5O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623940
Molecular FormulaC26H33F2N5O2
Molecular Weight485.58 g/mol
Exact Mass485.26
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H33F2N5O2/c27-22-9-10-24(25(28)17-22)26(34,19-33-21-29-20-30-33)18-32-14-12-31(13-15-32)11-5-2-6-16-35-23-7-3-1-4-8-23/h1,3-4,7-10,17,20-21,34H,2,5-6,11-16,18-19H2
InChIKeyYABYEEGNQFFNNY-UHFFFAOYSA-N
XLogP3.31
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.31
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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Related Compounds

2-(2,4-Difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623288
1-(4-Benzyloxy-1-piperidyl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71593571
2-(2,4-Difluorophenyl)-1-[4-[(2-fluorophenyl)methoxy]-1-piperidyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71593615
2-(2,4-Difluorophenyl)-1-[4-[(4-fluorophenyl)methoxy]-1-piperidyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71593616
2-(2,4-Difluorophenyl)-1-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623619
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
2-(2,4-Difluorophenyl)-1-[4-[3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623621
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
1-[4-[3-(2-Chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623701
1-[4-[3-(4-Bromophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623702
1-[4-[3-(4-Tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623704
1-[4-[3-(4-Chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623705

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623940) is 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)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-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is YABYEEGNQFFNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c27-22-9-10-24(25(28)17-22)26(34,19-33-21-29-20-30-33)18-32-14-12-31(13-15-32)11-5-2-6-16-35-23-7-3-1-4-8-23/h1,3-4,7-10,17,20-21,34H,2,5-6,11-16,18-19H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 485.58 g/mol, XLogP of 3.31, 12 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-(5-phenoxypentyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).