(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide

C23H24FNO4 — CID 161223941

IUPAC(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C23H24FNO4/c1-25-23(28)18-9-15(19(27)10-14-7-16(14)12-26)8-17-21(13-5-3-2-4-6-13)20(11-24)29-22(17)18/h2-6,8-9,14,16,20-21,26H,7,10-12H2,1H3,(H,25,28)/t14-,16-,20+,21-/m0/s1
InChIKeyUXWMJXUOGAXGMU-XCODNNPBSA-N
MW397.45 g/mol
LogP3.11
Rot. Bonds7

About (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 161223941) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID161223941
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C23H24FNO4/c1-25-23(28)18-9-15(19(27)10-14-7-16(14)12-26)8-17-21(13-5-3-2-4-6-13)20(11-24)29-22(17)18/h2-6,8-9,14,16,20-21,26H,7,10-12H2,1H3,(H,25,28)/t14-,16-,20+,21-/m0/s1
InChIKeyUXWMJXUOGAXGMU-XCODNNPBSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide (CID 161223941) is (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide is CNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is UXWMJXUOGAXGMU-XCODNNPBSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-25-23(28)18-9-15(19(27)10-14-7-16(14)12-26)8-17-21(13-5-3-2-4-6-13)20(11-24)29-22(17)18/h2-6,8-9,14,16,20-21,26H,7,10-12H2,1H3,(H,25,28)/t14-,16-,20+,21-/m0/s1.
What are the key properties of (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 161223941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).