(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid

C21H33F3N4O3 — CID 138689174

IUPAC(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCC[C@H](N)c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;(H,6,7)/t13?,14?,15?,16-,19?;/m0./s1
InChIKeyYUJZUVKWCHWNCY-XTEOCXKUSA-N
MW446.51 g/mol
LogP3.90
Rot. Bonds7

About (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid

(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 138689174) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID138689174
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCC[C@H](N)c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;(H,6,7)/t13?,14?,15?,16-,19?;/m0./s1
InChIKeyYUJZUVKWCHWNCY-XTEOCXKUSA-N
XLogP3.90
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid (CID 138689174) is (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid is CN(C)CCCC[C@H](N)c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is YUJZUVKWCHWNCY-XTEOCXKUSA-N. The full InChI is InChI=1S/C19H32N4O.C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;(H,6,7)/t13?,14?,15?,16-,19?;/m0./s1.
What are the key properties of (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid?
(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 446.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpentane-1,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138689174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).