(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide

C19H14F4N2O3 — CID 122378062

IUPAC(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESC[C@H](F)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14F4N2O3/c1-10(20)15(25-17(27)13-4-2-3-5-14(13)18(25)28)16(26)24-12-8-6-11(7-9-12)19(21,22)23/h2-10,15H,1H3,(H,24,26)/t10-,15-/m0/s1
InChIKeyAUQMBMVXIGJYLS-BONVTDFDSA-N
MW394.32 g/mol
LogP3.67
Rot. Bonds4

About (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 122378062) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID122378062
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Name(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESC[C@H](F)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14F4N2O3/c1-10(20)15(25-17(27)13-4-2-3-5-14(13)18(25)28)16(26)24-12-8-6-11(7-9-12)19(21,22)23/h2-10,15H,1H3,(H,24,26)/t10-,15-/m0/s1
InChIKeyAUQMBMVXIGJYLS-BONVTDFDSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.67
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

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]propanamide
CID 122378061
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 1112265
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
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide (CID 122378062) is (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide is C[C@H](F)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is AUQMBMVXIGJYLS-BONVTDFDSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-10(20)15(25-17(27)13-4-2-3-5-14(13)18(25)28)16(26)24-12-8-6-11(7-9-12)19(21,22)23/h2-10,15H,1H3,(H,24,26)/t10-,15-/m0/s1.
What are the key properties of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide?
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 394.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 122378062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).