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

C31H35F2N5O3 — CID 42623785

IUPAC2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C31H35F2N5O3/c32-26-7-12-29(30(33)19-26)31(39,22-38-24-34-23-35-38)21-37-16-14-36(15-17-37)13-4-18-40-27-8-10-28(11-9-27)41-20-25-5-2-1-3-6-25/h1-3,5-12,19,23-24,39H,4,13-18,20-22H2
InChIKeyDICURJSYJOTGEH-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.11
Rot. Bonds13

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

2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623785) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)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-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623785
Molecular FormulaC31H35F2N5O3
Molecular Weight563.65 g/mol
Exact Mass563.27
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C31H35F2N5O3/c32-26-7-12-29(30(33)19-26)31(39,22-38-24-34-23-35-38)21-37-16-14-36(15-17-37)13-4-18-40-27-8-10-28(11-9-27)41-20-25-5-2-1-3-6-25/h1-3,5-12,19,23-24,39H,4,13-18,20-22H2
InChIKeyDICURJSYJOTGEH-UHFFFAOYSA-N
XLogP4.11
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-(4-phenylmethoxyphenoxy)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-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623785) is 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)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-phenylmethoxyphenoxy)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-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is DICURJSYJOTGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c32-26-7-12-29(30(33)19-26)31(39,22-38-24-34-23-35-38)21-37-16-14-36(15-17-37)13-4-18-40-27-8-10-28(11-9-27)41-20-25-5-2-1-3-6-25/h1-3,5-12,19,23-24,39H,4,13-18,20-22H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 563.65 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[3-(4-phenylmethoxyphenoxy)propyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).