(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C25H30FN3O5 — CID 131987198

IUPAC(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C25H30FN3O5/c1-28-25(31)19-11-16(24(30)29-9-5-8-21-32-13-17(27)14-33-21)10-18-22(15-6-3-2-4-7-15)20(12-26)34-23(18)19/h2-4,6-7,10-11,17,20-22H,5,8-9,12-14,27H2,1H3,(H,28,31)(H,29,30)/t17?,20-,21?,22+/m1/s1
InChIKeyLIGIXEDRXVGJNJ-AUQCUGNQSA-N
MW471.53 g/mol
LogP2.12
Rot. Bonds8

About (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987198) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987198
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C25H30FN3O5/c1-28-25(31)19-11-16(24(30)29-9-5-8-21-32-13-17(27)14-33-21)10-18-22(15-6-3-2-4-7-15)20(12-26)34-23(18)19/h2-4,6-7,10-11,17,20-22H,5,8-9,12-14,27H2,1H3,(H,28,31)(H,29,30)/t17?,20-,21?,22+/m1/s1
InChIKeyLIGIXEDRXVGJNJ-AUQCUGNQSA-N
XLogP2.12
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987198) is (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is LIGIXEDRXVGJNJ-AUQCUGNQSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-28-25(31)19-11-16(24(30)29-9-5-8-21-32-13-17(27)14-33-21)10-18-22(15-6-3-2-4-7-15)20(12-26)34-23(18)19/h2-4,6-7,10-11,17,20-22H,5,8-9,12-14,27H2,1H3,(H,28,31)(H,29,30)/t17?,20-,21?,22+/m1/s1.
What are the key properties of (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 471.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).