N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C22H23F2N3O3 — CID 55917080

IUPACN-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cc(F)c(N(C)C)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23F2N3O3/c1-12(2)9-18(27-21(29)14-7-5-6-8-15(14)22(27)30)20(28)25-13-10-16(23)19(26(3)4)17(24)11-13/h5-8,10-12,18H,9H2,1-4H3,(H,25,28)
InChIKeyFXZAXOXFLYPBBG-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.68
Rot. Bonds6

About N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 55917080) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID55917080
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cc(F)c(N(C)C)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23F2N3O3/c1-12(2)9-18(27-21(29)14-7-5-6-8-15(14)22(27)30)20(28)25-13-10-16(23)19(26(3)4)17(24)11-13/h5-8,10-12,18H,9H2,1-4H3,(H,25,28)
InChIKeyFXZAXOXFLYPBBG-UHFFFAOYSA-N
XLogP3.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate
CID 55767793
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55540035
3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
CID 51956664

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 55917080) is N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is CC(C)CC(C(=O)Nc1cc(F)c(N(C)C)c(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is FXZAXOXFLYPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-12(2)9-18(27-21(29)14-7-5-6-8-15(14)22(27)30)20(28)25-13-10-16(23)19(26(3)4)17(24)11-13/h5-8,10-12,18H,9H2,1-4H3,(H,25,28).
What are the key properties of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 415.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 55917080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).