2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

C15H18ClF2N3O5 — CID 119912734

IUPAC2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCOc1cc(-c2noc(CN(C)C(C)C(=O)O)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C15H17F2N3O5.ClH/c1-8(14(21)22)20(2)7-12-18-13(19-25-12)9-4-5-10(24-15(16)17)11(6-9)23-3;/h4-6,8,15H,7H2,1-3H3,(H,21,22);1H
InChIKeyHILALHSKTQFSJJ-UHFFFAOYSA-N
MW393.77 g/mol
LogP2.67
Rot. Bonds8

About 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119912734) has the molecular formula C15H18ClF2N3O5 and a molecular weight of 393.77 g/mol. Its IUPAC name is 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119912734
Molecular FormulaC15H18ClF2N3O5
Molecular Weight393.77 g/mol
Exact Mass393.09
IUPAC Name2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCOc1cc(-c2noc(CN(C)C(C)C(=O)O)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C15H17F2N3O5.ClH/c1-8(14(21)22)20(2)7-12-18-13(19-25-12)9-4-5-10(24-15(16)17)11(6-9)23-3;/h4-6,8,15H,7H2,1-3H3,(H,21,22);1H
InChIKeyHILALHSKTQFSJJ-UHFFFAOYSA-N
XLogP2.67
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 31327852

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (CID 119912734) is 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is COc1cc(-c2noc(CN(C)C(C)C(=O)O)n2)ccc1OC(F)F.Cl.
What is the InChIKey of 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is HILALHSKTQFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O5.ClH/c1-8(14(21)22)20(2)7-12-18-13(19-25-12)9-4-5-10(24-15(16)17)11(6-9)23-3;/h4-6,8,15H,7H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 393.77 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).