1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol

C24H28F2N2O3 — CID 67581223

IUPAC1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)OCO3)CCC(Cc2cc(F)cc(F)c2)(N2CCNCC2)CC1
InChIInChI=1S/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-23(28-9-7-27-8-10-28)3-5-24(29,6-4-23)18-1-2-21-22(13-18)31-16-30-21/h1-2,11-14,27,29H,3-10,15-16H2
InChIKeyNOBKLPJWPGTLLF-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol

1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol (PubChem CID 67581223) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
PubChem CID67581223
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)OCO3)CCC(Cc2cc(F)cc(F)c2)(N2CCNCC2)CC1
InChIInChI=1S/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-23(28-9-7-27-8-10-28)3-5-24(29,6-4-23)18-1-2-21-22(13-18)31-16-30-21/h1-2,11-14,27,29H,3-10,15-16H2
InChIKeyNOBKLPJWPGTLLF-UHFFFAOYSA-N
XLogP3.34
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol (CID 67581223) is 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol is OC1(c2ccc3c(c2)OCO3)CCC(Cc2cc(F)cc(F)c2)(N2CCNCC2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
The InChIKey is NOBKLPJWPGTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-23(28-9-7-27-8-10-28)3-5-24(29,6-4-23)18-1-2-21-22(13-18)31-16-30-21/h1-2,11-14,27,29H,3-10,15-16H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol?
1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol has a molecular weight of 430.50 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol is sourced from PubChem (CID 67581223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).