2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide

C28H34FNO3 — CID 140750916

IUPAC2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34FNO3/c29-22-7-9-23(10-8-22)30-27(32)25-5-1-2-6-26(25)33-18-24(31)4-3-11-28-15-19-12-20(16-28)14-21(13-19)17-28/h1-2,5-10,19-21,24,31H,3-4,11-18H2,(H,30,32)
InChIKeyABEOQBPCGNUSKN-UHFFFAOYSA-N
MW451.58 g/mol
LogP6.20
Rot. Bonds9

About 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide

2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide (PubChem CID 140750916) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide
PubChem CID140750916
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34FNO3/c29-22-7-9-23(10-8-22)30-27(32)25-5-1-2-6-26(25)33-18-24(31)4-3-11-28-15-19-12-20(16-28)14-21(13-19)17-28/h1-2,5-10,19-21,24,31H,3-4,11-18H2,(H,30,32)
InChIKeyABEOQBPCGNUSKN-UHFFFAOYSA-N
XLogP6.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
CID 72704374
2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 140750926
3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
CID 72705337
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(2-phenylethyl)benzamide
CID 72703342
N-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86907828
N-[4-[(2S)-2-hydroxybutoxy]phenyl]-2-methoxybenzamide
CID 119051375
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 7869927
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-(3-fluorophenyl)-2-(2-methylpropoxy)benzamide
CID 54788403
[2-hydroxy-3-[2-(phenylcarbamoyl)phenoxy]propyl]-dipropylazanium
CID 5034063
2-[3-(dipropylamino)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 53351492

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide (CID 140750916) is 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide?
The InChIKey is ABEOQBPCGNUSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3/c29-22-7-9-23(10-8-22)30-27(32)25-5-1-2-6-26(25)33-18-24(31)4-3-11-28-15-19-12-20(16-28)14-21(13-19)17-28/h1-2,5-10,19-21,24,31H,3-4,11-18H2,(H,30,32).
What are the key properties of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide?
2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide has a molecular weight of 451.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 140750916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).