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

C21H24F2N6O2 — CID 101415903

IUPAC2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(OCc2ccncc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6O2/c22-18-1-2-19(20(23)11-18)21(30,14-28-16-25-15-26-28)13-27-7-9-29(10-8-27)31-12-17-3-5-24-6-4-17/h1-6,11,15-16,30H,7-10,12-14H2
InChIKeySSXXOGYDNNCBJQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.59
Rot. Bonds8

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

2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 101415903) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID101415903
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(OCc2ccncc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6O2/c22-18-1-2-19(20(23)11-18)21(30,14-28-16-25-15-26-28)13-27-7-9-29(10-8-27)31-12-17-3-5-24-6-4-17/h1-6,11,15-16,30H,7-10,12-14H2
InChIKeySSXXOGYDNNCBJQ-UHFFFAOYSA-N
XLogP1.59
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 101415903) is 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(OCc2ccncc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is SSXXOGYDNNCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c22-18-1-2-19(20(23)11-18)21(30,14-28-16-25-15-26-28)13-27-7-9-29(10-8-27)31-12-17-3-5-24-6-4-17/h1-6,11,15-16,30H,7-10,12-14H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 430.46 g/mol, XLogP of 1.59, 8 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-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 101415903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).