(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C19H16ClFN2O3 — CID 9255789

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16ClFN2O3/c1-10(2)16(17(24)22-15-8-7-11(20)9-14(15)21)23-18(25)12-5-3-4-6-13(12)19(23)26/h3-10,16H,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeySHTMRGBONZZGFP-INIZCTEOSA-N
MW374.80 g/mol
LogP3.74
Rot. Bonds4

About (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 9255789) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID9255789
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16ClFN2O3/c1-10(2)16(17(24)22-15-8-7-11(20)9-14(15)21)23-18(25)12-5-3-4-6-13(12)19(23)26/h3-10,16H,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeySHTMRGBONZZGFP-INIZCTEOSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.74
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

N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 1112265
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493
(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
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2S)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7728470
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 935641
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495590

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 9255789) is (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is SHTMRGBONZZGFP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-10(2)16(17(24)22-15-8-7-11(20)9-14(15)21)23-18(25)12-5-3-4-6-13(12)19(23)26/h3-10,16H,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 374.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 9255789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).