N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C18H20F2N2O4 — CID 86932277

IUPACN-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20F2N2O4/c1-10(22-16(24)13-4-2-3-5-14(13)17(22)25)15(23)21-11-6-8-12(9-7-11)26-18(19)20/h6-10,13-14,18H,2-5H2,1H3,(H,21,23)
InChIKeyVTUADYUOIHKKCY-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.79
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 86932277) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID86932277
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20F2N2O4/c1-10(22-16(24)13-4-2-3-5-14(13)17(22)25)15(23)21-11-6-8-12(9-7-11)26-18(19)20/h6-10,13-14,18H,2-5H2,1H3,(H,21,23)
InChIKeyVTUADYUOIHKKCY-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 87040065
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2677187
N-[4-(difluoromethoxy)phenyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114132
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572772
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572813
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 112764357
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906670
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 24513090
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
(2R)-N-[4-(difluoromethoxy)phenyl]-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propanamide
CID 98761137

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 86932277) is N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(C(=O)Nc1ccc(OC(F)F)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is VTUADYUOIHKKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c1-10(22-16(24)13-4-2-3-5-14(13)17(22)25)15(23)21-11-6-8-12(9-7-11)26-18(19)20/h6-10,13-14,18H,2-5H2,1H3,(H,21,23).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 366.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 86932277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).