2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide

C28H29Cl3FN3O5 — CID 123537813

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
SMILESCC(C)C(NC(=O)C(Cl)(Cl)Cl)C(F)=CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C28H29Cl3FN3O5/c1-16(2)23(34-27(40)28(29,30)31)22(32)14-18(24(37)33-19-11-9-17(15-36)10-12-19)6-5-13-35-25(38)20-7-3-4-8-21(20)26(35)39/h3-4,7-12,14,16,18,23,36H,5-6,13,15H2,1-2H3,(H,33,37)(H,34,40)
InChIKeyYJPGRYOIHCELGR-UHFFFAOYSA-N
MW612.91 g/mol
LogP5.17
Rot. Bonds11

About 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide

2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide (PubChem CID 123537813) has the molecular formula C28H29Cl3FN3O5 and a molecular weight of 612.91 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
PubChem CID123537813
Molecular FormulaC28H29Cl3FN3O5
Molecular Weight612.91 g/mol
Exact Mass611.12
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
SMILESCC(C)C(NC(=O)C(Cl)(Cl)Cl)C(F)=CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C28H29Cl3FN3O5/c1-16(2)23(34-27(40)28(29,30)31)22(32)14-18(24(37)33-19-11-9-17(15-36)10-12-19)6-5-13-35-25(38)20-7-3-4-8-21(20)26(35)39/h3-4,7-12,14,16,18,23,36H,5-6,13,15H2,1-2H3,(H,33,37)(H,34,40)
InChIKeyYJPGRYOIHCELGR-UHFFFAOYSA-N
XLogP5.17
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide (CID 123537813) is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide is CC(C)C(NC(=O)C(Cl)(Cl)Cl)C(F)=CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide?
The InChIKey is YJPGRYOIHCELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3FN3O5/c1-16(2)23(34-27(40)28(29,30)31)22(32)14-18(24(37)33-19-11-9-17(15-36)10-12-19)6-5-13-35-25(38)20-7-3-4-8-21(20)26(35)39/h3-4,7-12,14,16,18,23,36H,5-6,13,15H2,1-2H3,(H,33,37)(H,34,40).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide?
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide has a molecular weight of 612.91 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide is sourced from PubChem (CID 123537813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).