benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate

C33H33F3N2O5 — CID 68732205

IUPACbenzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
SMILESCCC1(CC)C(=O)N(C(=O)NCCC=Cc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H33F3N2O5/c1-3-32(4-2)29(40)38(31(41)37-21-9-8-10-23-13-17-26(18-14-23)33(34,35)36)30(32)43-27-19-15-25(16-20-27)28(39)42-22-24-11-6-5-7-12-24/h5-8,10-20,30H,3-4,9,21-22H2,1-2H3,(H,37,41)/t30-/m0/s1
InChIKeyRILHBFYLMGZMAF-PMERELPUSA-N
MW594.63 g/mol
LogP7.23
Rot. Bonds11

About benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate

benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate (PubChem CID 68732205) has the molecular formula C33H33F3N2O5 and a molecular weight of 594.63 g/mol. Its IUPAC name is benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
PubChem CID68732205
Molecular FormulaC33H33F3N2O5
Molecular Weight594.63 g/mol
Exact Mass594.23
IUPAC Namebenzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
SMILESCCC1(CC)C(=O)N(C(=O)NCCC=Cc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H33F3N2O5/c1-3-32(4-2)29(40)38(31(41)37-21-9-8-10-23-13-17-26(18-14-23)33(34,35)36)30(32)43-27-19-15-25(16-20-27)28(39)42-22-24-11-6-5-7-12-24/h5-8,10-20,30H,3-4,9,21-22H2,1-2H3,(H,37,41)/t30-/m0/s1
InChIKeyRILHBFYLMGZMAF-PMERELPUSA-N
XLogP7.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
CID 68732322
4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
CID 10479667
benzyl 4-[[1-(benzylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxymethyl]benzoate
CID 10458654
tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate
CID 139666072
(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide
CID 68731607
tert-butyl 4-[(2S,3R)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10324177
tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10481593
tert-butyl 4-[1-(benzylcarbamoyl)-3,3-dimethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10093833
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
CID 21286600
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate?
The IUPAC name of benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate (CID 68732205) is benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate.
What is the SMILES notation for benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate?
The canonical SMILES for benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate is CCC1(CC)C(=O)N(C(=O)NCCC=Cc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate?
The InChIKey is RILHBFYLMGZMAF-PMERELPUSA-N. The full InChI is InChI=1S/C33H33F3N2O5/c1-3-32(4-2)29(40)38(31(41)37-21-9-8-10-23-13-17-26(18-14-23)33(34,35)36)30(32)43-27-19-15-25(16-20-27)28(39)42-22-24-11-6-5-7-12-24/h5-8,10-20,30H,3-4,9,21-22H2,1-2H3,(H,37,41)/t30-/m0/s1.
What are the key properties of benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate?
benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate has a molecular weight of 594.63 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate is sourced from PubChem (CID 68732205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).