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

C25H31F2N5O2 — CID 42623939

IUPAC2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H31F2N5O2/c26-21-8-9-23(24(27)16-21)25(33,18-32-20-28-19-29-32)17-31-13-11-30(12-14-31)10-4-5-15-34-22-6-2-1-3-7-22/h1-3,6-9,16,19-20,33H,4-5,10-15,17-18H2
InChIKeySTQAMEAEDCXALK-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.92
Rot. Bonds11

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

2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623939) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623939
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H31F2N5O2/c26-21-8-9-23(24(27)16-21)25(33,18-32-20-28-19-29-32)17-31-13-11-30(12-14-31)10-4-5-15-34-22-6-2-1-3-7-22/h1-3,6-9,16,19-20,33H,4-5,10-15,17-18H2
InChIKeySTQAMEAEDCXALK-UHFFFAOYSA-N
XLogP2.92
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.92
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

6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide
CID 164613157
1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175409586
2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 101415903
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 156821600
4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one
CID 56930902
2-(2,4-difluorophenyl)-1-[4-[3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 72945902
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 156821603
1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46844035
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623939) is 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)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-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is STQAMEAEDCXALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c26-21-8-9-23(24(27)16-21)25(33,18-32-20-28-19-29-32)17-31-13-11-30(12-14-31)10-4-5-15-34-22-6-2-1-3-7-22/h1-3,6-9,16,19-20,33H,4-5,10-15,17-18H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 2.92, 11 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-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).