acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

C19H22F3N3O4 — CID 154906015

IUPACacetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide
SMILESCC(=O)O.NCCOc1cccc(CC(=O)NC(c2cccnc2)C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2.C2H4O2/c18-17(19,20)16(13-4-2-7-22-11-13)23-15(24)10-12-3-1-5-14(9-12)25-8-6-21;1-2(3)4/h1-5,7,9,11,16H,6,8,10,21H2,(H,23,24);1H3,(H,3,4)
InChIKeyYWHKLFBWLFCXOC-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.47
Rot. Bonds7

About acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide (PubChem CID 154906015) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Nameacetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide
PubChem CID154906015
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Nameacetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide
SMILESCC(=O)O.NCCOc1cccc(CC(=O)NC(c2cccnc2)C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2.C2H4O2/c18-17(19,20)16(13-4-2-7-22-11-13)23-15(24)10-12-3-1-5-14(9-12)25-8-6-21;1-2(3)4/h1-5,7,9,11,16H,6,8,10,21H2,(H,23,24);1H3,(H,3,4)
InChIKeyYWHKLFBWLFCXOC-UHFFFAOYSA-N
XLogP2.47
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-aminoethoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 81485538
2-[4-(2-aminoethoxy)phenyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]acetamide
CID 126428915
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009
2-(cyclopropylamino)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]acetamide
CID 99934472
2-(3-methoxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)acetamide
CID 118774275
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]hydroxylamine
CID 131036778
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]acetamide
CID 126452314
3-amino-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 67329500
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 42098954

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide?
The IUPAC name of acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide (CID 154906015) is acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide?
The canonical SMILES for acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide is CC(=O)O.NCCOc1cccc(CC(=O)NC(c2cccnc2)C(F)(F)F)c1.
What is the InChIKey of acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide?
The InChIKey is YWHKLFBWLFCXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.C2H4O2/c18-17(19,20)16(13-4-2-7-22-11-13)23-15(24)10-12-3-1-5-14(9-12)25-8-6-21;1-2(3)4/h1-5,7,9,11,16H,6,8,10,21H2,(H,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide?
acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide has a molecular weight of 413.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 154906015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).