(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

C25H29F2N3O3 — CID 131987196

IUPAC(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
SMILESCNC(=O)c1cc(C(=O)NCCC2CNCCC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C25H29F2N3O3/c1-15-21(16-6-4-3-5-7-16)19-12-17(13-20(22(19)33-15)24(32)28-2)23(31)30-10-8-18-14-29-11-9-25(18,26)27/h3-7,12-13,15,18,21,29H,8-11,14H2,1-2H3,(H,28,32)(H,30,31)/t15-,18?,21+/m1/s1
InChIKeyQAQBMZVMFVGRPZ-GLMQBPPQSA-N
MW457.52 g/mol
LogP3.32
Rot. Bonds6

About (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

(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 (PubChem CID 131987196) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131987196
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name(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
SMILESCNC(=O)c1cc(C(=O)NCCC2CNCCC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C25H29F2N3O3/c1-15-21(16-6-4-3-5-7-16)19-12-17(13-20(22(19)33-15)24(32)28-2)23(31)30-10-8-18-14-29-11-9-25(18,26)27/h3-7,12-13,15,18,21,29H,8-11,14H2,1-2H3,(H,28,32)(H,30,31)/t15-,18?,21+/m1/s1
InChIKeyQAQBMZVMFVGRPZ-GLMQBPPQSA-N
XLogP3.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
(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
(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)-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
(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
(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
5-N-[2-(2,2-dihydroxythian-4-yl)ethyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987326
(2S,3S)-5-N-[3-(1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;isoindole-1,3-dione;molecular hydrogen
CID 145379700
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987307
(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-[2-(4,4-difluoropiperidin-3-yl)ethyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1cc(C(=O)NCCC2CNCCC2(F)F)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is QAQBMZVMFVGRPZ-GLMQBPPQSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-15-21(16-6-4-3-5-7-16)19-12-17(13-20(22(19)33-15)24(32)28-2)23(31)30-10-8-18-14-29-11-9-25(18,26)27/h3-7,12-13,15,18,21,29H,8-11,14H2,1-2H3,(H,28,32)(H,30,31)/t15-,18?,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131987196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).