N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide

C17H22FN3O3 — CID 94595764

IUPACN-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(N[C@H]2CC(=O)N(CCC(C)C)C2=O)ccc1F
InChIInChI=1S/C17H22FN3O3/c1-10(2)6-7-21-16(23)9-15(17(21)24)20-12-4-5-13(18)14(8-12)19-11(3)22/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDBKDQWAYRYXYBI-HNNXBMFYSA-N
MW335.38 g/mol
LogP2.37
Rot. Bonds6

About N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide

N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide (PubChem CID 94595764) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
PubChem CID94595764
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC NameN-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(N[C@H]2CC(=O)N(CCC(C)C)C2=O)ccc1F
InChIInChI=1S/C17H22FN3O3/c1-10(2)6-7-21-16(23)9-15(17(21)24)20-12-4-5-13(18)14(8-12)19-11(3)22/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDBKDQWAYRYXYBI-HNNXBMFYSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide (CID 94595764) is N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(N[C@H]2CC(=O)N(CCC(C)C)C2=O)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The InChIKey is DBKDQWAYRYXYBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-10(2)6-7-21-16(23)9-15(17(21)24)20-12-4-5-13(18)14(8-12)19-11(3)22/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide has a molecular weight of 335.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 94595764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).