(Z)-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 144870610

About (Z)-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

(Z)-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 144870610) has the molecular formula C28H29Cl3FN3O5 and a molecular weight of 612.91 g/mol. Its IUPAC name is (Z)-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 Name: (Z)-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: 144870610
• Molecular Formula: C28H29Cl3FN3O5
• Molecular Weight: 612.91 g/mol
• Exact Mass: 611.12
• IUPAC Name: (Z)-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
• SMILES: CC(C)C(NC(=O)C(Cl)(Cl)Cl)/C(F)=C/C(CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1
• InChI: 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)/b22-14-
• InChIKey: YJPGRYOIHCELGR-HMAPJEAMSA-N
• XLogP: 5.17
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.91
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-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 144870610) is (Z)-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 (Z)-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 (Z)-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)=C/C(CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (Z)-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-HMAPJEAMSA-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)/b22-14-.

What are the key properties of (Z)-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?

(Z)-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 (Z)-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 144870610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).