1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium

C28H35F2N2O4Y- — CID 58715335

About 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium (PubChem CID 58715335) has the molecular formula C28H35F2N2O4Y- and a molecular weight of 590.50 g/mol. Its IUPAC name is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium.

Molecular Properties

• Compound Name: 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
• PubChem CID: 58715335
• Molecular Formula: C28H35F2N2O4Y-
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.16
• IUPAC Name: 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[CH-]C(C)=O)c1.[Y]
• InChI: InChI=1S/C28H35F2N2O4.Y/c1-5-9-32(10-6-2)28(36)22-12-18(3)11-21(16-22)27(35)31-25(26(34)8-7-19(4)33)15-20-13-23(29)17-24(30)14-20;/h7,11-14,16-17,25-26,34H,5-6,8-10,15H2,1-4H3,(H,31,35);/q-1;/t25-,26-;/m0./s1
• InChIKey: YRCSRCZEYTZARZ-CCQIZPNASA-N
• XLogP: 4.42
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium?

The IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium (CID 58715335) is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium.

What is the SMILES notation for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium?

The canonical SMILES for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[CH-]C(C)=O)c1.[Y].

What is the InChIKey of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium?

The InChIKey is YRCSRCZEYTZARZ-CCQIZPNASA-N. The full InChI is InChI=1S/C28H35F2N2O4.Y/c1-5-9-32(10-6-2)28(36)22-12-18(3)11-21(16-22)27(35)31-25(26(34)8-7-19(4)33)15-20-13-23(29)17-24(30)14-20;/h7,11-14,16-17,25-26,34H,5-6,8-10,15H2,1-4H3,(H,31,35);/q-1;/t25-,26-;/m0./s1.

What are the key properties of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium?

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium has a molecular weight of 590.50 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium is sourced from PubChem (CID 58715335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).