5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one

C21H20F2N4O2 — CID 156811157

IUPAC5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one
SMILES[H]/N=C(\c1ccc2c(c1)CNC2=O)c1ccc(C(=O)N2CCC(F)(F)CC2)cc1N
InChIInChI=1S/C21H20F2N4O2/c22-21(23)5-7-27(8-6-21)20(29)13-2-4-16(17(24)10-13)18(25)12-1-3-15-14(9-12)11-26-19(15)28/h1-4,9-10,25H,5-8,11,24H2,(H,26,28)/b25-18+
InChIKeyTUPACUUIPKOWCO-XIEYBQDHSA-N
MW398.41 g/mol
LogP2.80
Rot. Bonds3

About 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one

5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one (PubChem CID 156811157) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one
PubChem CID156811157
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one
SMILES[H]/N=C(\c1ccc2c(c1)CNC2=O)c1ccc(C(=O)N2CCC(F)(F)CC2)cc1N
InChIInChI=1S/C21H20F2N4O2/c22-21(23)5-7-27(8-6-21)20(29)13-2-4-16(17(24)10-13)18(25)12-1-3-15-14(9-12)11-26-19(15)28/h1-4,9-10,25H,5-8,11,24H2,(H,26,28)/b25-18+
InChIKeyTUPACUUIPKOWCO-XIEYBQDHSA-N
XLogP2.80
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[6-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroisoindol-1-one
CID 154995043
5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one
CID 154995296
6-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-3,4-dihydro-2H-phthalazin-1-one
CID 176752233
5-[4-(methylamino)piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
CID 90382707
(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 166594144
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 169494840
3-oxo-1,2-dihydroisoindole-5-carboximidamide
CID 83874351
3-amino-5-(4,4-difluoropiperidine-1-carbonyl)benzamide
CID 171662837
bis(1-oxo-2,3-dihydroisoindole-5-carboxylic acid);1,3-xylene
CID 67161210
3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5,6-dimethyl-1H-pyridin-2-one
CID 122559227
(5-amino-2-chlorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 142611641

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one (CID 156811157) is 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one is [H]/N=C(\c1ccc2c(c1)CNC2=O)c1ccc(C(=O)N2CCC(F)(F)CC2)cc1N.
What is the InChIKey of 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one?
The InChIKey is TUPACUUIPKOWCO-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-21(23)5-7-27(8-6-21)20(29)13-2-4-16(17(24)10-13)18(25)12-1-3-15-14(9-12)11-26-19(15)28/h1-4,9-10,25H,5-8,11,24H2,(H,26,28)/b25-18+.
What are the key properties of 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one?
5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one has a molecular weight of 398.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156811157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).