N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide

C15H18F2N2O — CID 43603814

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O/c16-11-2-4-13(14(17)6-11)15(20)19-12-3-1-9-7-18-8-10(9)5-12/h2,4,6,9-10,12,18H,1,3,5,7-8H2,(H,19,20)/t9-,10+,12?/m0/s1
InChIKeyKGILVPDBATYCJP-YPBKCWQDSA-N
MW280.32 g/mol
LogP2.08
Rot. Bonds2

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide (PubChem CID 43603814) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide
PubChem CID43603814
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O/c16-11-2-4-13(14(17)6-11)15(20)19-12-3-1-9-7-18-8-10(9)5-12/h2,4,6,9-10,12,18H,1,3,5,7-8H2,(H,19,20)/t9-,10+,12?/m0/s1
InChIKeyKGILVPDBATYCJP-YPBKCWQDSA-N
XLogP2.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
CID 104894014
1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 61150447
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-difluorophenyl)methanone
CID 43594616
2,4-difluoro-N-[(3R,4R)-4-methylpiperidin-3-yl]benzamide
CID 95401781
2,4-difluoro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 37031230
2,4-difluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79887319
N-(4-aminocyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzamide;hydrochloride
CID 119475380
N-(1-ethylpiperidin-4-yl)-2,4-difluorobenzamide
CID 36811979
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536472

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide (CID 43603814) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide is O=C(NC1CC[C@H]2CNC[C@H]2C1)c1ccc(F)cc1F.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide?
The InChIKey is KGILVPDBATYCJP-YPBKCWQDSA-N. The full InChI is InChI=1S/C15H18F2N2O/c16-11-2-4-13(14(17)6-11)15(20)19-12-3-1-9-7-18-8-10(9)5-12/h2,4,6,9-10,12,18H,1,3,5,7-8H2,(H,19,20)/t9-,10+,12?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 43603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).