2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide

C28H31F3N2O5 — CID 178067571

IUPAC2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
SMILESCOc1cc(-c2coc3cc(OCCN4CCC[C@H](C)C4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C28H31F3N2O5/c1-16-4-3-7-33(14-16)8-9-36-18-5-6-19-20(15-37-23(19)12-18)17-10-24(35-2)26(25(11-17)38-28(30)31)27(34)32-22-13-21(22)29/h5-6,10-12,15-16,21-22,28H,3-4,7-9,13-14H2,1-2H3,(H,32,34)/t16-,21-,22+/m0/s1
InChIKeyCBVRXEPWYZDNPX-WQTXXOFMSA-N
MW532.56 g/mol
LogP5.66
Rot. Bonds10

About 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide

2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide (PubChem CID 178067571) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
PubChem CID178067571
Molecular FormulaC28H31F3N2O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
SMILESCOc1cc(-c2coc3cc(OCCN4CCC[C@H](C)C4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C28H31F3N2O5/c1-16-4-3-7-33(14-16)8-9-36-18-5-6-19-20(15-37-23(19)12-18)17-10-24(35-2)26(25(11-17)38-28(30)31)27(34)32-22-13-21(22)29/h5-6,10-12,15-16,21-22,28H,3-4,7-9,13-14H2,1-2H3,(H,32,34)/t16-,21-,22+/m0/s1
InChIKeyCBVRXEPWYZDNPX-WQTXXOFMSA-N
XLogP5.66
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide?
The IUPAC name of 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) is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide is COc1cc(-c2coc3cc(OCCN4CCC[C@H](C)C4)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]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide?
The InChIKey is CBVRXEPWYZDNPX-WQTXXOFMSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-16-4-3-7-33(14-16)8-9-36-18-5-6-19-20(15-37-23(19)12-18)17-10-24(35-2)26(25(11-17)38-28(30)31)27(34)32-22-13-21(22)29/h5-6,10-12,15-16,21-22,28H,3-4,7-9,13-14H2,1-2H3,(H,32,34)/t16-,21-,22+/m0/s1.
What are the key properties of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide?
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide has a molecular weight of 532.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 178067571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).