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

C19H22F2N2O4 — CID 51140706

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22F2N2O4/c1-22(10-12-6-8-13(9-7-12)27-19(20)21)16(24)11-23-17(25)14-4-2-3-5-15(14)18(23)26/h6-9,14-15,19H,2-5,10-11H2,1H3
InChIKeyNXHSJTJWZYGJGE-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.42
Rot. Bonds6

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

N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (PubChem CID 51140706) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
PubChem CID51140706
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22F2N2O4/c1-22(10-12-6-8-13(9-7-12)27-19(20)21)16(24)11-23-17(25)14-4-2-3-5-15(14)18(23)26/h6-9,14-15,19H,2-5,10-11H2,1H3
InChIKeyNXHSJTJWZYGJGE-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-methylacetamide
CID 47093751
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 78787306
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2677187
2-(cyclopropylmethylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681823
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
N-cyclopropyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78813598
2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 97248546
2-(2-bicyclo[2.2.1]heptanyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78781581

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (CID 51140706) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is NXHSJTJWZYGJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-22(10-12-6-8-13(9-7-12)27-19(20)21)16(24)11-23-17(25)14-4-2-3-5-15(14)18(23)26/h6-9,14-15,19H,2-5,10-11H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 380.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 51140706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).