N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C17H25F2N3O3 — CID 49074583

IUPACN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H25F2N3O3/c18-14(19)9-21-7-5-11(6-8-21)20-15(23)10-22-16(24)12-3-1-2-4-13(12)17(22)25/h11-14H,1-10H2,(H,20,23)
InChIKeyNUJVZJAWARKIHJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.01
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 49074583) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID49074583
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H25F2N3O3/c18-14(19)9-21-7-5-11(6-8-21)20-15(23)10-22-16(24)12-3-1-2-4-13(12)17(22)25/h11-14H,1-10H2,(H,20,23)
InChIKeyNUJVZJAWARKIHJ-UHFFFAOYSA-N
XLogP1.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 49074583) is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is NUJVZJAWARKIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c18-14(19)9-21-7-5-11(6-8-21)20-15(23)10-22-16(24)12-3-1-2-4-13(12)17(22)25/h11-14H,1-10H2,(H,20,23).
What are the key properties of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 49074583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).