3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride

C12H17Cl3F3N3O2 — CID 119893789

IUPAC3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.Cl.Cl
InChIInChI=1S/C12H15ClF3N3O2.2ClH/c1-7(17)4-10(20)18-2-3-21-11-9(13)5-8(6-19-11)12(14,15)16;;/h5-7H,2-4,17H2,1H3,(H,18,20);2*1H
InChIKeyNJAYJSUSLKEMAP-UHFFFAOYSA-N
MW398.64 g/mol
LogP2.83
Rot. Bonds6

About 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride

3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride (PubChem CID 119893789) has the molecular formula C12H17Cl3F3N3O2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
PubChem CID119893789
Molecular FormulaC12H17Cl3F3N3O2
Molecular Weight398.64 g/mol
Exact Mass397.03
IUPAC Name3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.Cl.Cl
InChIInChI=1S/C12H15ClF3N3O2.2ClH/c1-7(17)4-10(20)18-2-3-21-11-9(13)5-8(6-19-11)12(14,15)16;;/h5-7H,2-4,17H2,1H3,(H,18,20);2*1H
InChIKeyNJAYJSUSLKEMAP-UHFFFAOYSA-N
XLogP2.83
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;hydrochloride
CID 142503813
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119893759
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide
CID 142503841
2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900842
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride (CID 119893789) is 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride is CC(N)CC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.Cl.Cl.
What is the InChIKey of 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The InChIKey is NJAYJSUSLKEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2.2ClH/c1-7(17)4-10(20)18-2-3-21-11-9(13)5-8(6-19-11)12(14,15)16;;/h5-7H,2-4,17H2,1H3,(H,18,20);2*1H.
What are the key properties of 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride has a molecular weight of 398.64 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119893789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).