N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide

C21H18F2N2O5 — CID 159085178

IUPACN-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)CC12CC(NC(=O)c3ccncc3)(C1)C2
InChIInChI=1S/C21H18F2N2O5/c22-21(23)29-16-2-1-15(7-17(16)30-21)28-9-14(26)8-19-10-20(11-19,12-19)25-18(27)13-3-5-24-6-4-13/h1-7H,8-12H2,(H,25,27)
InChIKeyKBIZTZFWFUVBRQ-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.09
Rot. Bonds7

About N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide

N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide (PubChem CID 159085178) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
PubChem CID159085178
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC NameN-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)CC12CC(NC(=O)c3ccncc3)(C1)C2
InChIInChI=1S/C21H18F2N2O5/c22-21(23)29-16-2-1-15(7-17(16)30-21)28-9-14(26)8-19-10-20(11-19,12-19)25-18(27)13-3-5-24-6-4-13/h1-7H,8-12H2,(H,25,27)
InChIKeyKBIZTZFWFUVBRQ-UHFFFAOYSA-N
XLogP3.09
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxamide
CID 160761354
[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 138610777
N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 175811413
2-(3,4-dichlorophenoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7751375
(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
CID 163549155
3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154698458
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[1-ethyl-3-methyl-3-(methylamino)cyclobutyl]acetamide
CID 145398566
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 157322712
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 161459226
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 160858978

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide (CID 159085178) is N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide is O=C(COc1ccc2c(c1)OC(F)(F)O2)CC12CC(NC(=O)c3ccncc3)(C1)C2.
What is the InChIKey of N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?
The InChIKey is KBIZTZFWFUVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c22-21(23)29-16-2-1-15(7-17(16)30-21)28-9-14(26)8-19-10-20(11-19,12-19)25-18(27)13-3-5-24-6-4-13/h1-7H,8-12H2,(H,25,27).
What are the key properties of N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?
N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide has a molecular weight of 416.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide is sourced from PubChem (CID 159085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).