(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C22H23FN2O4 — CID 131987186

IUPAC(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCOC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H23FN2O4/c1-24-22(27)17-10-14(21(26)25-15-7-8-28-12-15)9-16-19(13-5-3-2-4-6-13)18(11-23)29-20(16)17/h2-6,9-10,15,18-19H,7-8,11-12H2,1H3,(H,24,27)(H,25,26)/t15?,18-,19+/m1/s1
InChIKeyVHGJXOIGDYSSOR-FWZRCDJUSA-N
MW398.43 g/mol
LogP2.43
Rot. Bonds5

About (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987186) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987186
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCOC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H23FN2O4/c1-24-22(27)17-10-14(21(26)25-15-7-8-28-12-15)9-16-19(13-5-3-2-4-6-13)18(11-23)29-20(16)17/h2-6,9-10,15,18-19H,7-8,11-12H2,1H3,(H,24,27)(H,25,26)/t15?,18-,19+/m1/s1
InChIKeyVHGJXOIGDYSSOR-FWZRCDJUSA-N
XLogP2.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987186) is (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CCOC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is VHGJXOIGDYSSOR-FWZRCDJUSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-24-22(27)17-10-14(21(26)25-15-7-8-28-12-15)9-16-19(13-5-3-2-4-6-13)18(11-23)29-20(16)17/h2-6,9-10,15,18-19H,7-8,11-12H2,1H3,(H,24,27)(H,25,26)/t15?,18-,19+/m1/s1.
What are the key properties of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).