(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C24H24F2N2O3 — CID 145379696

IUPAC(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3CC(F)(F)C[C@H]32)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C24H24F2N2O3/c1-12-19(13-6-4-3-5-7-13)15-8-14(9-16(21(15)31-12)23(30)27-2)22(29)28-20-17-10-24(25,26)11-18(17)20/h3-9,12,17-20H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t12-,17-,18?,19+,20?/m1/s1
InChIKeyYCAKKJPYFWCGKU-KFXRDPPQSA-N
MW426.46 g/mol
LogP3.73
Rot. Bonds4

About (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 145379696) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID145379696
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3CC(F)(F)C[C@H]32)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C24H24F2N2O3/c1-12-19(13-6-4-3-5-7-13)15-8-14(9-16(21(15)31-12)23(30)27-2)22(29)28-20-17-10-24(25,26)11-18(17)20/h3-9,12,17-20H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t12-,17-,18?,19+,20?/m1/s1
InChIKeyYCAKKJPYFWCGKU-KFXRDPPQSA-N
XLogP3.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(2R,3S)-5-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379763
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(2R,3S)-5-N-[2-(4,4-difluoropiperidin-3-yl)ethyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987196
1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 158647944
(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987308
(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
CID 175208739
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
(2S,3S)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 145379696) is (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2C3CC(F)(F)C[C@H]32)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is YCAKKJPYFWCGKU-KFXRDPPQSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-12-19(13-6-4-3-5-7-13)15-8-14(9-16(21(15)31-12)23(30)27-2)22(29)28-20-17-10-24(25,26)11-18(17)20/h3-9,12,17-20H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t12-,17-,18?,19+,20?/m1/s1.
What are the key properties of (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 145379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).