N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

C26H27FN4O3 — CID 55953725

IUPACN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N(C)CCCc1cc(-c3cccc(F)c3)n[nH]1)C2=O
InChIInChI=1S/C26H27FN4O3/c1-17-10-11-21-22(14-17)26(34)31(25(21)33)13-5-9-24(32)30(2)12-4-8-20-16-23(29-28-20)18-6-3-7-19(27)15-18/h3,6-7,10-11,14-16H,4-5,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyVGCVGWZPFZHQIN-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.99
Rot. Bonds9

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 55953725) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID55953725
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N(C)CCCc1cc(-c3cccc(F)c3)n[nH]1)C2=O
InChIInChI=1S/C26H27FN4O3/c1-17-10-11-21-22(14-17)26(34)31(25(21)33)13-5-9-24(32)30(2)12-4-8-20-16-23(29-28-20)18-6-3-7-19(27)15-18/h3,6-7,10-11,14-16H,4-5,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyVGCVGWZPFZHQIN-UHFFFAOYSA-N
XLogP3.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.99
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-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (CID 55953725) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is Cc1ccc2c(c1)C(=O)N(CCCC(=O)N(C)CCCc1cc(-c3cccc(F)c3)n[nH]1)C2=O.
What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is VGCVGWZPFZHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17-10-11-21-22(14-17)26(34)31(25(21)33)13-5-9-24(32)30(2)12-4-8-20-16-23(29-28-20)18-6-3-7-19(27)15-18/h3,6-7,10-11,14-16H,4-5,8-9,12-13H2,1-2H3,(H,28,29).
What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 462.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 55953725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).