N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C22H22F2N2O5 — CID 55540035

IUPACN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC(F)F
InChIInChI=1S/C22H22F2N2O5/c1-12(2)10-16(26-20(28)14-6-4-5-7-15(14)21(26)29)19(27)25-13-8-9-17(30-3)18(11-13)31-22(23)24/h4-9,11-12,16,22H,10H2,1-3H3,(H,25,27)
InChIKeyURXQIGFLFVSELA-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.95
Rot. Bonds8

About N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 55540035) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID55540035
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC(F)F
InChIInChI=1S/C22H22F2N2O5/c1-12(2)10-16(26-20(28)14-6-4-5-7-15(14)21(26)29)19(27)25-13-8-9-17(30-3)18(11-13)31-22(23)24/h4-9,11-12,16,22H,10H2,1-3H3,(H,25,27)
InChIKeyURXQIGFLFVSELA-UHFFFAOYSA-N
XLogP3.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
(2S)-N-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 7605329
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate
CID 55767793
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55917080
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pentanamide
CID 86776780

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 55540035) is N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is COc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is URXQIGFLFVSELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-12(2)10-16(26-20(28)14-6-4-5-7-15(14)21(26)29)19(27)25-13-8-9-17(30-3)18(11-13)31-22(23)24/h4-9,11-12,16,22H,10H2,1-3H3,(H,25,27).
What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 432.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 55540035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).