N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

C23H25F2N5O3 — CID 175626608

IUPACN-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESCc1ccc(-c2noc(C3(C)CCC(C)(CNC(=O)c4cc(F)c(O)c(F)c4)CC3)n2)nn1
InChIInChI=1S/C23H25F2N5O3/c1-13-4-5-17(29-28-13)19-27-21(33-30-19)23(3)8-6-22(2,7-9-23)12-26-20(32)14-10-15(24)18(31)16(25)11-14/h4-5,10-11,31H,6-9,12H2,1-3H3,(H,26,32)
InChIKeyQVCUNBILEKZQEM-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.09
Rot. Bonds5

About N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (PubChem CID 175626608) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
PubChem CID175626608
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC NameN-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESCc1ccc(-c2noc(C3(C)CCC(C)(CNC(=O)c4cc(F)c(O)c(F)c4)CC3)n2)nn1
InChIInChI=1S/C23H25F2N5O3/c1-13-4-5-17(29-28-13)19-27-21(33-30-19)23(3)8-6-22(2,7-9-23)12-26-20(32)14-10-15(24)18(31)16(25)11-14/h4-5,10-11,31H,6-9,12H2,1-3H3,(H,26,32)
InChIKeyQVCUNBILEKZQEM-UHFFFAOYSA-N
XLogP4.09
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The IUPAC name of N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (CID 175626608) is N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is Cc1ccc(-c2noc(C3(C)CCC(C)(CNC(=O)c4cc(F)c(O)c(F)c4)CC3)n2)nn1.
What is the InChIKey of N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The InChIKey is QVCUNBILEKZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-13-4-5-17(29-28-13)19-27-21(33-30-19)23(3)8-6-22(2,7-9-23)12-26-20(32)14-10-15(24)18(31)16(25)11-14/h4-5,10-11,31H,6-9,12H2,1-3H3,(H,26,32).
What are the key properties of N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide has a molecular weight of 457.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,4-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is sourced from PubChem (CID 175626608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).