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

C21H21FN2O3 — CID 131987252

IUPAC(2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C21H21FN2O3/c1-23-21(26)16-10-13(20(25)24-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-22)27-19(15)16/h2-6,9-10,14,17-18H,7-8,11H2,1H3,(H,23,26)(H,24,25)/t17-,18+/m1/s1
InChIKeyIEXNHDSBSIBGFK-MSOLQXFVSA-N
MW368.41 g/mol
LogP2.80
Rot. Bonds5

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

(2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987252) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987252
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C21H21FN2O3/c1-23-21(26)16-10-13(20(25)24-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-22)27-19(15)16/h2-6,9-10,14,17-18H,7-8,11H2,1H3,(H,23,26)(H,24,25)/t17-,18+/m1/s1
InChIKeyIEXNHDSBSIBGFK-MSOLQXFVSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987252) is (2S,3S)-5-N-cyclopropyl-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-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is IEXNHDSBSIBGFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-23-21(26)16-10-13(20(25)24-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-22)27-19(15)16/h2-6,9-10,14,17-18H,7-8,11H2,1H3,(H,23,26)(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-N-cyclopropyl-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).