N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide

C17H20F2N2O3 — CID 97244718

IUPACN-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide
SMILESO=C(NCC(=O)N1CCC[C@H]2COCC[C@@H]21)c1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O3/c18-13-6-12(7-14(19)8-13)17(23)20-9-16(22)21-4-1-2-11-10-24-5-3-15(11)21/h6-8,11,15H,1-5,9-10H2,(H,20,23)/t11-,15-/m0/s1
InChIKeyKLKHWOQRNOQXAS-NHYWBVRUSA-N
MW338.35 g/mol
LogP1.72
Rot. Bonds3

About N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide

N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide (PubChem CID 97244718) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide
PubChem CID97244718
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC NameN-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide
SMILESO=C(NCC(=O)N1CCC[C@H]2COCC[C@@H]21)c1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O3/c18-13-6-12(7-14(19)8-13)17(23)20-9-16(22)21-4-1-2-11-10-24-5-3-15(11)21/h6-8,11,15H,1-5,9-10H2,(H,20,23)/t11-,15-/m0/s1
InChIKeyKLKHWOQRNOQXAS-NHYWBVRUSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide with MolForge

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Related Compounds

N-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-3,5-difluorobenzamide
CID 127317600
N-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136578451
1-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-(methylamino)ethanone
CID 129495245
N-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]-3,4-diethoxybenzamide
CID 60549837
3,5-difluoro-N-[2-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 99824173
1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
N-[2-(2-cyclobutylpyrrolidin-1-yl)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 154745313
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorobenzamide
CID 78839778
1-[2-[(3-fluorobenzoyl)amino]acetyl]piperidine-2-carboxylic acid
CID 120515000
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]benzamide
CID 51094939
N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide?
The IUPAC name of N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide (CID 97244718) is N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide is O=C(NCC(=O)N1CCC[C@H]2COCC[C@@H]21)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide?
The InChIKey is KLKHWOQRNOQXAS-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c18-13-6-12(7-14(19)8-13)17(23)20-9-16(22)21-4-1-2-11-10-24-5-3-15(11)21/h6-8,11,15H,1-5,9-10H2,(H,20,23)/t11-,15-/m0/s1.
What are the key properties of N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide?
N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide has a molecular weight of 338.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-2-oxoethyl]-3,5-difluorobenzamide is sourced from PubChem (CID 97244718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).