3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride

C17H20Cl2F3N3O2 — CID 119894131

IUPAC3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCc1ccc(Oc2ccccc2C(F)(F)F)nc1.Cl.Cl
InChIInChI=1S/C17H18F3N3O2.2ClH/c1-11(21)8-15(24)22-9-12-6-7-16(23-10-12)25-14-5-3-2-4-13(14)17(18,19)20;;/h2-7,10-11H,8-9,21H2,1H3,(H,22,24);2*1H
InChIKeyNVUBEPVBELHAHZ-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.09
Rot. Bonds6

About 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride

3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride (PubChem CID 119894131) has the molecular formula C17H20Cl2F3N3O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride
PubChem CID119894131
Molecular FormulaC17H20Cl2F3N3O2
Molecular Weight426.27 g/mol
Exact Mass425.09
IUPAC Name3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCc1ccc(Oc2ccccc2C(F)(F)F)nc1.Cl.Cl
InChIInChI=1S/C17H18F3N3O2.2ClH/c1-11(21)8-15(24)22-9-12-6-7-16(23-10-12)25-14-5-3-2-4-13(14)17(18,19)20;;/h2-7,10-11H,8-9,21H2,1H3,(H,22,24);2*1H
InChIKeyNVUBEPVBELHAHZ-UHFFFAOYSA-N
XLogP4.09
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119870364
5-[(3-aminobutanoylamino)methyl]pyridine-2-carboxylic acid
CID 81100485
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]butanamide
CID 119850313
3-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]butanamide
CID 119888495
(2S)-2-amino-N-[(6-phenoxy-3-pyridinyl)methyl]butanamide
CID 119872275
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
3-amino-N-[(2-ethoxyphenyl)methyl]butanamide;hydrochloride
CID 119705310
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
N-(3-aminobutyl)-2-[2-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119496810
3-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]butanamide;hydrochloride
CID 119777822
2-amino-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120797991

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride (CID 119894131) is 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride is CC(N)CC(=O)NCc1ccc(Oc2ccccc2C(F)(F)F)nc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride?
The InChIKey is NVUBEPVBELHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.2ClH/c1-11(21)8-15(24)22-9-12-6-7-16(23-10-12)25-14-5-3-2-4-13(14)17(18,19)20;;/h2-7,10-11H,8-9,21H2,1H3,(H,22,24);2*1H.
What are the key properties of 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride?
3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride has a molecular weight of 426.27 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119894131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).