2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C30H36F3NO3 — CID 140750926

IUPAC2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36F3NO3/c31-30(32,33)24-9-7-20(8-10-24)18-34-28(36)26-5-1-2-6-27(26)37-19-25(35)4-3-11-29-15-21-12-22(16-29)14-23(13-21)17-29/h1-2,5-10,21-23,25,35H,3-4,11-19H2,(H,34,36)
InChIKeyLTMHZCKHXDVICA-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.76
Rot. Bonds10

About 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 140750926) has the molecular formula C30H36F3NO3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID140750926
Molecular FormulaC30H36F3NO3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36F3NO3/c31-30(32,33)24-9-7-20(8-10-24)18-34-28(36)26-5-1-2-6-27(26)37-19-25(35)4-3-11-29-15-21-12-22(16-29)14-23(13-21)17-29/h1-2,5-10,21-23,25,35H,3-4,11-19H2,(H,34,36)
InChIKeyLTMHZCKHXDVICA-UHFFFAOYSA-N
XLogP6.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 140750926) is 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1ccccc1OCC(O)CCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is LTMHZCKHXDVICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO3/c31-30(32,33)24-9-7-20(8-10-24)18-34-28(36)26-5-1-2-6-27(26)37-19-25(35)4-3-11-29-15-21-12-22(16-29)14-23(13-21)17-29/h1-2,5-10,21-23,25,35H,3-4,11-19H2,(H,34,36).
What are the key properties of 2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 515.62 g/mol, XLogP of 6.76, 10 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-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 140750926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).