(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide

C19H15Cl3N2O3 — CID 139189107

IUPAC(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide
SMILESC[C@@H](CC(Cl)(Cl)Cl)C(=O)N(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15Cl3N2O3/c1-12(11-19(20,21)22)16(25)23(13-7-3-2-4-8-13)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyWXQIRIOEMRUKJJ-LBPRGKRZSA-N
MW425.70 g/mol
LogP4.63
Rot. Bonds4

About (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide

(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide (PubChem CID 139189107) has the molecular formula C19H15Cl3N2O3 and a molecular weight of 425.70 g/mol. Its IUPAC name is (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide
PubChem CID139189107
Molecular FormulaC19H15Cl3N2O3
Molecular Weight425.70 g/mol
Exact Mass424.01
IUPAC Name(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide
SMILESC[C@@H](CC(Cl)(Cl)Cl)C(=O)N(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15Cl3N2O3/c1-12(11-19(20,21)22)16(25)23(13-7-3-2-4-8-13)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyWXQIRIOEMRUKJJ-LBPRGKRZSA-N
XLogP4.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide?
The IUPAC name of (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide (CID 139189107) is (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide.
What is the SMILES notation for (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide?
The canonical SMILES for (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide is C[C@@H](CC(Cl)(Cl)Cl)C(=O)N(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide?
The InChIKey is WXQIRIOEMRUKJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3/c1-12(11-19(20,21)22)16(25)23(13-7-3-2-4-8-13)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide?
(2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide has a molecular weight of 425.70 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trichloro-N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenylbutanamide is sourced from PubChem (CID 139189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).