2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid

C23H22F3NO5 — CID 54110681

IUPAC2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid
SMILESCC(c1ccccc1)N1CC(COc2cccc(C(F)(F)F)c2)C1C(=CC(=O)O)C(=O)O
InChIInChI=1S/C23H22F3NO5/c1-14(15-6-3-2-4-7-15)27-12-16(21(27)19(22(30)31)11-20(28)29)13-32-18-9-5-8-17(10-18)23(24,25)26/h2-11,14,16,21H,12-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyNGWHTJWIWNMPEL-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.24
Rot. Bonds8

About 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid

2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid (PubChem CID 54110681) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid
PubChem CID54110681
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid
SMILESCC(c1ccccc1)N1CC(COc2cccc(C(F)(F)F)c2)C1C(=CC(=O)O)C(=O)O
InChIInChI=1S/C23H22F3NO5/c1-14(15-6-3-2-4-7-15)27-12-16(21(27)19(22(30)31)11-20(28)29)13-32-18-9-5-8-17(10-18)23(24,25)26/h2-11,14,16,21H,12-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyNGWHTJWIWNMPEL-UHFFFAOYSA-N
XLogP4.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid with MolForge

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Related Compounds

(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid
CID 67905250
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopropan-1-amine
CID 112547441
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
(3R,4S)-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine;hydrochloride
CID 67638594
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853969
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate
CID 46100282
(3R,5S)-1-benzyl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56859409
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-cyclohexyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117246043

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid?
The IUPAC name of 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid (CID 54110681) is 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid.
What is the SMILES notation for 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid?
The canonical SMILES for 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid is CC(c1ccccc1)N1CC(COc2cccc(C(F)(F)F)c2)C1C(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid?
The InChIKey is NGWHTJWIWNMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-14(15-6-3-2-4-7-15)27-12-16(21(27)19(22(30)31)11-20(28)29)13-32-18-9-5-8-17(10-18)23(24,25)26/h2-11,14,16,21H,12-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid?
2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid has a molecular weight of 449.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid is sourced from PubChem (CID 54110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).