1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C18H25ClF3N3O — CID 120850936

IUPAC1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCCC1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-8-11-5-12(9-16)7-15(6-11,10-16)14-23-13(24-25-14)17(22)3-1-2-4-17;/h11-12H,1-10,22H2;1H
InChIKeyUGJZHBNJWOQYJN-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.62
Rot. Bonds2

About 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120850936) has the molecular formula C18H25ClF3N3O and a molecular weight of 391.87 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120850936
Molecular FormulaC18H25ClF3N3O
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCCC1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-8-11-5-12(9-16)7-15(6-11,10-16)14-23-13(24-25-14)17(22)3-1-2-4-17;/h11-12H,1-10,22H2;1H
InChIKeyUGJZHBNJWOQYJN-UHFFFAOYSA-N
XLogP4.62
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120850936) is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cl.NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCCC1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is UGJZHBNJWOQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-8-11-5-12(9-16)7-15(6-11,10-16)14-23-13(24-25-14)17(22)3-1-2-4-17;/h11-12H,1-10,22H2;1H.
What are the key properties of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).