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

C24H28ClF2N5O2 — CID 42623701

IUPAC1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28ClF2N5O2/c25-21-4-1-2-5-23(21)34-13-3-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)20-7-6-19(26)14-22(20)27/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2
InChIKeyCDCKTARBETYHIG-UHFFFAOYSA-N
MW491.97 g/mol
LogP3.18
Rot. Bonds10

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

1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623701) has the molecular formula C24H28ClF2N5O2 and a molecular weight of 491.97 g/mol. Its IUPAC name is 1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623701
Molecular FormulaC24H28ClF2N5O2
Molecular Weight491.97 g/mol
Exact Mass491.19
IUPAC Name1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28ClF2N5O2/c25-21-4-1-2-5-23(21)34-13-3-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)20-7-6-19(26)14-22(20)27/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2
InChIKeyCDCKTARBETYHIG-UHFFFAOYSA-N
XLogP3.18
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 53.18
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 1-[4-[3-(2-chlorophenoxy)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-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623701) is 1-[4-[3-(2-chlorophenoxy)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-(2-chlorophenoxy)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-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CDCKTARBETYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O2/c25-21-4-1-2-5-23(21)34-13-3-8-30-9-11-31(12-10-30)15-24(33,16-32-18-28-17-29-32)20-7-6-19(26)14-22(20)27/h1-2,4-7,14,17-18,33H,3,8-13,15-16H2.
What are the key properties of 1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 491.97 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).