2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

C20H25F3N2O — CID 122649554

IUPAC2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(CC1(C)CNC1)C(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O/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/h4-9,16-17,24H,3,10-13H2,1-2H3/b15-9+/t16-,17+/m0/s1
InChIKeyJIEOYWYZBKMCED-TUTJWUKCSA-N
MW366.43 g/mol
LogP3.87
Rot. Bonds6

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

2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 122649554) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
PubChem CID122649554
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(CC1(C)CNC1)C(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O/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/h4-9,16-17,24H,3,10-13H2,1-2H3/b15-9+/t16-,17+/m0/s1
InChIKeyJIEOYWYZBKMCED-TUTJWUKCSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide
CID 122649219
2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 156017190
US10233152, Example 36
CID 129279870
2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide
CID 139481831
3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide
CID 153429583
1-acetyl-N-(4-fluorophenethyl)azetidine-3-carboxamide
CID 71785387
2,2,2-Trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 575751
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
Acetamide, 2,2,2-trifluoro-N-(2-phenylcyclopropyl)-
CID 90020221
2,2,2-trifluoro-N-(3-methylbutyl)-N-[(3R)-5-phenylpent-1-en-3-yl]acetamide
CID 134940927
N-[(3E)-2,2-dimethyl-3-(3-phenylpropylidene)cyclopropyl]-2,2,2-trifluoroacetamide
CID 178339043

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (CID 122649554) is 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(CC1(C)CNC1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The InChIKey is JIEOYWYZBKMCED-TUTJWUKCSA-N. The full InChI is InChI=1S/C20H25F3N2O/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/h4-9,16-17,24H,3,10-13H2,1-2H3/b15-9+/t16-,17+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 366.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 122649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).