2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide

C20H16F3NO5 — CID 178067569

IUPAC2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide
SMILESCOc1cc(-c2coc3cc(O)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C20H16F3NO5/c1-27-16-4-9(12-8-28-15-6-10(25)2-3-11(12)15)5-17(29-20(22)23)18(16)19(26)24-14-7-13(14)21/h2-6,8,13-14,20,25H,7H2,1H3,(H,24,26)/t13-,14+/m0/s1
InChIKeyIXNTWLKICFJEJS-UONOGXRCSA-N
MW407.34 g/mol
LogP4.26
Rot. Bonds6

About 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide

2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide (PubChem CID 178067569) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide
PubChem CID178067569
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide
SMILESCOc1cc(-c2coc3cc(O)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C20H16F3NO5/c1-27-16-4-9(12-8-28-15-6-10(25)2-3-11(12)15)5-17(29-20(22)23)18(16)19(26)24-14-7-13(14)21/h2-6,8,13-14,20,25H,7H2,1H3,(H,24,26)/t13-,14+/m0/s1
InChIKeyIXNTWLKICFJEJS-UONOGXRCSA-N
XLogP4.26
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-(azetidin-1-yl)ethoxy]-1-benzofuran-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 178067522
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
CID 178067571
tert-butyl 3-[4-[3-[3-(difluoromethoxy)-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 178067524
4-[6-(1-aminocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide
CID 155727556
2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-4-[6-(1-hydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxybenzamide
CID 155727757
4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide;formonitrile
CID 155727298
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-(2-methyl-1-morpholin-4-ylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]benzamide
CID 161123848
4-[6-(1-cyanocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 155340397
4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 172606189
[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
CID 155727543
N-cyclopropyl-2-(difluoromethoxy)-6-[(1-methylazetidin-3-yl)methoxy]-4-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]benzamide
CID 178067721
4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 155727331

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide (CID 178067569) is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide is COc1cc(-c2coc3cc(O)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide?
The InChIKey is IXNTWLKICFJEJS-UONOGXRCSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-27-16-4-9(12-8-28-15-6-10(25)2-3-11(12)15)5-17(29-20(22)23)18(16)19(26)24-14-7-13(14)21/h2-6,8,13-14,20,25H,7H2,1H3,(H,24,26)/t13-,14+/m0/s1.
What are the key properties of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide?
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide has a molecular weight of 407.34 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-(6-hydroxy-1-benzofuran-3-yl)-6-methoxybenzamide is sourced from PubChem (CID 178067569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).