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

C19H19FN2O3 — CID 131987225

IUPAC(2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2
InChIInChI=1S/C19H19FN2O3/c1-21-18(23)12-8-13-16(11-6-4-3-5-7-11)15(10-20)25-17(13)14(9-12)19(24)22-2/h3-9,15-16H,10H2,1-2H3,(H,21,23)(H,22,24)/t15-,16+/m1/s1
InChIKeySZVQXAYVVMWQTJ-CVEARBPZSA-N
MW342.37 g/mol
LogP2.27
Rot. Bonds4

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

(2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987225) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987225
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2
InChIInChI=1S/C19H19FN2O3/c1-21-18(23)12-8-13-16(11-6-4-3-5-7-11)15(10-20)25-17(13)14(9-12)19(24)22-2/h3-9,15-16H,10H2,1-2H3,(H,21,23)(H,22,24)/t15-,16+/m1/s1
InChIKeySZVQXAYVVMWQTJ-CVEARBPZSA-N
XLogP2.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138533986
(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 132004022
(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138533983
N-[(2-hydroxyphenyl)-oxomethyl]-2,3-dihydrobenzofuran-5-carboxamide
CID 2815417
7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-carboxylic acid propylamide
CID 9947925
N,N'-Dibenzyl-4-methoxy-isophthalamide
CID 22248617
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide
CID 89182461
(2R,3S)-5-N-(2-methoxyethyl)-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987129
(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987176
(2R,3S)-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987177
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987186
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987225) is (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2.
What is the InChIKey of (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is SZVQXAYVVMWQTJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-21-18(23)12-8-13-16(11-6-4-3-5-7-11)15(10-20)25-17(13)14(9-12)19(24)22-2/h3-9,15-16H,10H2,1-2H3,(H,21,23)(H,22,24)/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 342.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(fluoromethyl)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).