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

C28H37F2N5O2 — CID 42623704

IUPAC1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C28H37F2N5O2/c1-27(2,3)22-5-8-24(9-6-22)37-16-4-11-33-12-14-34(15-13-33)18-28(36,19-35-21-31-20-32-35)25-10-7-23(29)17-26(25)30/h5-10,17,20-21,36H,4,11-16,18-19H2,1-3H3
InChIKeyMYCDTBBOBTWXGU-UHFFFAOYSA-N
MW513.63 g/mol
LogP3.83
Rot. Bonds10

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

1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623704) has the molecular formula C28H37F2N5O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butylphenoxy)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-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623704
Molecular FormulaC28H37F2N5O2
Molecular Weight513.63 g/mol
Exact Mass513.29
IUPAC Name1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C28H37F2N5O2/c1-27(2,3)22-5-8-24(9-6-22)37-16-4-11-33-12-14-34(15-13-33)18-28(36,19-35-21-31-20-32-35)25-10-7-23(29)17-26(25)30/h5-10,17,20-21,36H,4,11-16,18-19H2,1-3H3
InChIKeyMYCDTBBOBTWXGU-UHFFFAOYSA-N
XLogP3.83
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.83
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

Bitertanol
CID 91656
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-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 1-[4-[3-(4-tert-butylphenoxy)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-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623704) is 1-[4-[3-(4-tert-butylphenoxy)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-tert-butylphenoxy)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-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(C)(C)c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MYCDTBBOBTWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O2/c1-27(2,3)22-5-8-24(9-6-22)37-16-4-11-33-12-14-34(15-13-33)18-28(36,19-35-21-31-20-32-35)25-10-7-23(29)17-26(25)30/h5-10,17,20-21,36H,4,11-16,18-19H2,1-3H3.
What are the key properties of 1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 513.63 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).