(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide

C25H26FNO4 — CID 159997303

IUPAC(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCNC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C25H26FNO4/c1-2-27-25(29)18-9-15(21(28)10-16-19-12-30-13-20(16)19)8-17-23(14-6-4-3-5-7-14)22(11-26)31-24(17)18/h3-9,16,19-20,22-23H,2,10-13H2,1H3,(H,27,29)/t16?,19-,20+,22-,23+/m1/s1
InChIKeyOHRYCGRMSPRPMF-VAGVITAQSA-N
MW423.48 g/mol
LogP3.76
Rot. Bonds7

About (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 159997303) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID159997303
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCNC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C25H26FNO4/c1-2-27-25(29)18-9-15(21(28)10-16-19-12-30-13-20(16)19)8-17-23(14-6-4-3-5-7-14)22(11-26)31-24(17)18/h3-9,16,19-20,22-23H,2,10-13H2,1H3,(H,27,29)/t16?,19-,20+,22-,23+/m1/s1
InChIKeyOHRYCGRMSPRPMF-VAGVITAQSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide (CID 159997303) is (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide is CCNC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is OHRYCGRMSPRPMF-VAGVITAQSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-2-27-25(29)18-9-15(21(28)10-16-19-12-30-13-20(16)19)8-17-23(14-6-4-3-5-7-14)22(11-26)31-24(17)18/h3-9,16,19-20,22-23H,2,10-13H2,1H3,(H,27,29)/t16?,19-,20+,22-,23+/m1/s1.
What are the key properties of (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 159997303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).