2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

C22H26F6N2O3 — CID 138677697

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)C1CC1N(CC1(C)CNC1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O.C2HF3O2/c1-3-15(9-14-7-5-4-6-8-14)16-10-17(16)25(18(26)20(21,22)23)13-19(2)11-24-12-19;3-2(4,5)1(6)7/h4-9,16-17,24H,3,10-13H2,1-2H3;(H,6,7)/b15-9+;
InChIKeyVVDUVJXRMYJHIW-NSPIFIKESA-N
MW480.45 g/mol
LogP4.50
Rot. Bonds6

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 138677697) has the molecular formula C22H26F6N2O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
PubChem CID138677697
Molecular FormulaC22H26F6N2O3
Molecular Weight480.45 g/mol
Exact Mass480.18
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)C1CC1N(CC1(C)CNC1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O.C2HF3O2/c1-3-15(9-14-7-5-4-6-8-14)16-10-17(16)25(18(26)20(21,22)23)13-19(2)11-24-12-19;3-2(4,5)1(6)7/h4-9,16-17,24H,3,10-13H2,1-2H3;(H,6,7)/b15-9+;
InChIKeyVVDUVJXRMYJHIW-NSPIFIKESA-N
XLogP4.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide with MolForge

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Related Compounds

N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 19432898
[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
CID 21308380
(2R,4RS)-N-(2-Benzyl-4-piperidyl)trifiuoroacetamide trifluoroacetate
CID 22851571
2-Amino-N-[1-(4-phenyl-cyclohexyl)-azetidin-3-yl]-acetamide TFA salt
CID 86646681
4-[Benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-ylcarbamic acid
CID 88292035
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 118290457
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-(trans-2-phenylcyclopropyl) acetamide
CID 118290458
N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 122640975
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 122640979
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641135
N-(7-azaspiro[3.5]nonan-2-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641245

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (CID 138677697) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)C1CC1N(CC1(C)CNC1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The InChIKey is VVDUVJXRMYJHIW-NSPIFIKESA-N. The full InChI is InChI=1S/C20H25F3N2O.C2HF3O2/c1-3-15(9-14-7-5-4-6-8-14)16-10-17(16)25(18(26)20(21,22)23)13-19(2)11-24-12-19;3-2(4,5)1(6)7/h4-9,16-17,24H,3,10-13H2,1-2H3;(H,6,7)/b15-9+;.
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 480.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 138677697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).