2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol

C26H27ClF4N2O5 — CID 144811296

IUPAC2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESNC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1.OC(CCN1CCC(F)(F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21F2NO3.C10H6ClF2NO2/c17-16(18)4-7-19(8-5-16)6-3-13(20)12-1-2-14-15(11-12)22-10-9-21-14;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15/h1-2,11,13,20H,3-10H2;1-4H,(H2,14,15)
InChIKeyKEXRWMCADOAPQZ-UHFFFAOYSA-N
MW558.96 g/mol
LogP5.28
Rot. Bonds6

About 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (PubChem CID 144811296) has the molecular formula C26H27ClF4N2O5 and a molecular weight of 558.96 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
PubChem CID144811296
Molecular FormulaC26H27ClF4N2O5
Molecular Weight558.96 g/mol
Exact Mass558.15
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESNC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1.OC(CCN1CCC(F)(F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21F2NO3.C10H6ClF2NO2/c17-16(18)4-7-19(8-5-16)6-3-13(20)12-1-2-14-15(11-12)22-10-9-21-14;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15/h1-2,11,13,20H,3-10H2;1-4H,(H2,14,15)
InChIKeyKEXRWMCADOAPQZ-UHFFFAOYSA-N
XLogP5.28
TPSA98.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.96
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol with MolForge

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Related Compounds

2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 139433085
2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
CID 166854653
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide
CID 139433086
2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide
CID 144811445
2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
CID 123269066
2-(4,5-dichloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811716
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine
CID 144811301
ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
CID 114732688
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (CID 144811296) is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is NC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1.OC(CCN1CCC(F)(F)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The InChIKey is KEXRWMCADOAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3.C10H6ClF2NO2/c17-16(18)4-7-19(8-5-16)6-3-13(20)12-1-2-14-15(11-12)22-10-9-21-14;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15/h1-2,11,13,20H,3-10H2;1-4H,(H2,14,15).
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol has a molecular weight of 558.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is sourced from PubChem (CID 144811296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).