N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

C19H25F2NO3 — CID 110133982

IUPACN-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2cccc(F)c2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25F2NO3/c1-24-10-9-18(23)22-15-11-17(13-6-4-7-14(20)19(13)21)25-16-8-3-2-5-12(15)16/h4,6-7,12,15-17H,2-3,5,8-11H2,1H3,(H,22,23)/t12-,15+,16+,17+/m0/s1
InChIKeyXYAQKKFLOBRCBN-WBQNTZJQSA-N
MW353.41 g/mol
LogP3.51
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110133982) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110133982
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2cccc(F)c2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25F2NO3/c1-24-10-9-18(23)22-15-11-17(13-6-4-7-14(20)19(13)21)25-16-8-3-2-5-12(15)16/h4,6-7,12,15-17H,2-3,5,8-11H2,1H3,(H,22,23)/t12-,15+,16+,17+/m0/s1
InChIKeyXYAQKKFLOBRCBN-WBQNTZJQSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110133982) is N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2cccc(F)c2F)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is XYAQKKFLOBRCBN-WBQNTZJQSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-24-10-9-18(23)22-15-11-17(13-6-4-7-14(20)19(13)21)25-16-8-3-2-5-12(15)16/h4,6-7,12,15-17H,2-3,5,8-11H2,1H3,(H,22,23)/t12-,15+,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 353.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(2,3-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110133982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).