1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

C18H25ClF2N4O3 — CID 120775991

IUPAC1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2noc(CN3CCC(N)C(C)(C)C3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C18H24F2N4O3.ClH/c1-18(2)10-24(7-6-14(18)21)9-15-22-16(23-27-15)11-4-5-12(26-17(19)20)13(8-11)25-3;/h4-5,8,14,17H,6-7,9-10,21H2,1-3H3;1H
InChIKeyMCOOVZSQJKEAOH-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.33
Rot. Bonds6

About 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120775991) has the molecular formula C18H25ClF2N4O3 and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120775991
Molecular FormulaC18H25ClF2N4O3
Molecular Weight418.87 g/mol
Exact Mass418.16
IUPAC Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2noc(CN3CCC(N)C(C)(C)C3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C18H24F2N4O3.ClH/c1-18(2)10-24(7-6-14(18)21)9-15-22-16(23-27-15)11-4-5-12(26-17(19)20)13(8-11)25-3;/h4-5,8,14,17H,6-7,9-10,21H2,1-3H3;1H
InChIKeyMCOOVZSQJKEAOH-UHFFFAOYSA-N
XLogP3.33
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774978
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
CID 126827082
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 55445343
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812332
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908822
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120775991) is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is COc1cc(-c2noc(CN3CCC(N)C(C)(C)C3)n2)ccc1OC(F)F.Cl.
What is the InChIKey of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is MCOOVZSQJKEAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3.ClH/c1-18(2)10-24(7-6-14(18)21)9-15-22-16(23-27-15)11-4-5-12(26-17(19)20)13(8-11)25-3;/h4-5,8,14,17H,6-7,9-10,21H2,1-3H3;1H.
What are the key properties of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 418.87 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120775991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).