3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide

C21H21F2N3O4 — CID 171469130

IUPAC3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3c(OO)cccc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c22-16-8-13(9-17(23)20(16)27)21(28)24-10-12-4-6-14(7-5-12)26-11-15-18(25-26)2-1-3-19(15)30-29/h1-3,8-9,11-12,14,27,29H,4-7,10H2,(H,24,28)
InChIKeyHFXNBYQSRVEWLL-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.03
Rot. Bonds5

About 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide

3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide (PubChem CID 171469130) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide
PubChem CID171469130
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3c(OO)cccc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c22-16-8-13(9-17(23)20(16)27)21(28)24-10-12-4-6-14(7-5-12)26-11-15-18(25-26)2-1-3-19(15)30-29/h1-3,8-9,11-12,14,27,29H,4-7,10H2,(H,24,28)
InChIKeyHFXNBYQSRVEWLL-UHFFFAOYSA-N
XLogP4.03
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226376
4-hydroxy-2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 135971442
US20240150334, Example 43
CID 171469092
US20240150334, Example 56
CID 171469118
US20240150334, Example 36
CID 171469287
Hsd17B13-IN-103
CID 171469320
US20240150334, Example 48
CID 171469374
US20240150334, Example 49
CID 171503794
5-(1-(3,4-difluoro-5-hydroxyphenyl)-1H-indazol-5-yl)pyridine-2-ol
CID 170685672
US20240150334, Example 10
CID 171469076
US20240150334, Example 63
CID 171469079
US20240150334, Example 81
CID 171469086

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide?
The IUPAC name of 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide (CID 171469130) is 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide is O=C(NCC1CCC(n2cc3c(OO)cccc3n2)CC1)c1cc(F)c(O)c(F)c1.
What is the InChIKey of 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide?
The InChIKey is HFXNBYQSRVEWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c22-16-8-13(9-17(23)20(16)27)21(28)24-10-12-4-6-14(7-5-12)26-11-15-18(25-26)2-1-3-19(15)30-29/h1-3,8-9,11-12,14,27,29H,4-7,10H2,(H,24,28).
What are the key properties of 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide?
3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide has a molecular weight of 417.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[[4-(4-hydroperoxyindazol-2-yl)cyclohexyl]methyl]-4-hydroxybenzamide is sourced from PubChem (CID 171469130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).