(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

C20H17F3N2O3 — CID 1112265

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17F3N2O3/c1-11(2)16(25-18(27)12-7-3-4-8-13(12)19(25)28)17(26)24-15-10-6-5-9-14(15)20(21,22)23/h3-11,16H,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyZJNKJHQMNJRKGE-INIZCTEOSA-N
MW390.36 g/mol
LogP3.96
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 1112265) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID1112265
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17F3N2O3/c1-11(2)16(25-18(27)12-7-3-4-8-13(12)19(25)28)17(26)24-15-10-6-5-9-14(15)20(21,22)23/h3-11,16H,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyZJNKJHQMNJRKGE-INIZCTEOSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1112277
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide
CID 122378062
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 1112265) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is CC(C)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is ZJNKJHQMNJRKGE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-11(2)16(25-18(27)12-7-3-4-8-13(12)19(25)28)17(26)24-15-10-6-5-9-14(15)20(21,22)23/h3-11,16H,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 390.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 1112265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).