(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

C23H24F2N2O3 — CID 45166804

IUPAC(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(F)cc(-c3ccc(F)c(C)c3)c2O1
InChIInChI=1S/C23H24F2N2O3/c1-13-8-15(5-6-20(13)25)19-11-17(24)9-16-10-18(30-22(16)19)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8-9,11,18,21H,3-4,7,10,12H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
InChIKeyHFLCGNIINJDKNV-ZYZRXSCRSA-N
MW414.45 g/mol
LogP3.37
Rot. Bonds4

About (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45166804) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID45166804
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(F)cc(-c3ccc(F)c(C)c3)c2O1
InChIInChI=1S/C23H24F2N2O3/c1-13-8-15(5-6-20(13)25)19-11-17(24)9-16-10-18(30-22(16)19)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8-9,11,18,21H,3-4,7,10,12H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
InChIKeyHFLCGNIINJDKNV-ZYZRXSCRSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

D-Phenylalanine, (2S)-N-((2R)-2-(2-(3-aminopropyl)phenoxy)propyl)-2-cyclopropylglycyl-N-methyl-D-alanyl-4-fluoro-, (3->1)-lactam
CID 11526696
(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745
(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 56925343
(3S,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926894
(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11541143
(3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11541319
(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11706547
CID 23656869
CID 23656869
CID 44432973
CID 44432973
cyclo[Dap(Me)-Unk-D-Phe(3-CF3)-D-Val]
CID 44432975
(7R,10R,13S,16S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 56925344
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
CID 147241267

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (CID 45166804) is (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(F)cc(-c3ccc(F)c(C)c3)c2O1.
What is the InChIKey of (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HFLCGNIINJDKNV-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-13-8-15(5-6-20(13)25)19-11-17(24)9-16-10-18(30-22(16)19)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8-9,11,18,21H,3-4,7,10,12H2,1-2H3,(H,26,29)/t18?,21-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45166804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).