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

C12H17Cl3F3N3O2 — CID 119893797

IUPAC4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3N3O2.2ClH/c13-9-6-8(12(14,15)16)7-19-11(9)21-5-4-18-10(20)2-1-3-17;;/h6-7H,1-5,17H2,(H,18,20);2*1H
InChIKeyFZIOSIRQPLWCKX-UHFFFAOYSA-N
MW398.64 g/mol
LogP2.83
Rot. Bonds7

About 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride

4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride (PubChem CID 119893797) has the molecular formula C12H17Cl3F3N3O2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
PubChem CID119893797
Molecular FormulaC12H17Cl3F3N3O2
Molecular Weight398.64 g/mol
Exact Mass397.03
IUPAC Name4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3N3O2.2ClH/c13-9-6-8(12(14,15)16)7-19-11(9)21-5-4-18-10(20)2-1-3-17;;/h6-7H,1-5,17H2,(H,18,20);2*1H
InChIKeyFZIOSIRQPLWCKX-UHFFFAOYSA-N
XLogP2.83
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
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-(cyclopropylmethylamino)acetamide
CID 119893774
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
3-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900876
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
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
7-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]heptanamide;dihydrochloride
CID 119900741
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride
CID 119893791

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride (CID 119893797) is 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride is Cl.Cl.NCCCC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
The InChIKey is FZIOSIRQPLWCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2.2ClH/c13-9-6-8(12(14,15)16)7-19-11(9)21-5-4-18-10(20)2-1-3-17;;/h6-7H,1-5,17H2,(H,18,20);2*1H.
What are the key properties of 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride?
4-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, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119893797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).