methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C21H21F3N2O3 — CID 123395973

IUPACmethyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(N)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C21H21F3N2O3/c1-11(2)18(20(28)29-3)26-10-13-5-4-12(8-16(13)19(26)27)15-7-6-14(25)9-17(15)21(22,23)24/h4-9,11,18H,10,25H2,1-3H3/t18-/m0/s1
InChIKeyUNUGIBPCRXETIV-SFHVURJKSA-N
MW406.40 g/mol
LogP4.11
Rot. Bonds4

About methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 123395973) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID123395973
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(N)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C21H21F3N2O3/c1-11(2)18(20(28)29-3)26-10-13-5-4-12(8-16(13)19(26)27)15-7-6-14(25)9-17(15)21(22,23)24/h4-9,11,18H,10,25H2,1-3H3/t18-/m0/s1
InChIKeyUNUGIBPCRXETIV-SFHVURJKSA-N
XLogP4.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67306741
2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306259
2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307857
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307693
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731576
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306477

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 123395973) is methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(N)cc3C(F)(F)F)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is UNUGIBPCRXETIV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-11(2)18(20(28)29-3)26-10-13-5-4-12(8-16(13)19(26)27)15-7-6-14(25)9-17(15)21(22,23)24/h4-9,11,18H,10,25H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 406.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 123395973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).