2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide

C19H25FN6O3 — CID 46970002

IUPAC2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide
SMILESCN1C(=O)N(C)C2C1NC(=O)N2CC(=O)Nc1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C19H25FN6O3/c1-23-16-17(24(2)19(23)29)26(18(28)22-16)11-15(27)21-12-6-7-14(13(20)10-12)25-8-4-3-5-9-25/h6-7,10,16-17H,3-5,8-9,11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyWIHNJBWIVGCWIU-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.43
Rot. Bonds4

About 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide

2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide (PubChem CID 46970002) has the molecular formula C19H25FN6O3 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide
PubChem CID46970002
Molecular FormulaC19H25FN6O3
Molecular Weight404.45 g/mol
Exact Mass404.20
IUPAC Name2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide
SMILESCN1C(=O)N(C)C2C1NC(=O)N2CC(=O)Nc1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C19H25FN6O3/c1-23-16-17(24(2)19(23)29)26(18(28)22-16)11-15(27)21-12-6-7-14(13(20)10-12)25-8-4-3-5-9-25/h6-7,10,16-17H,3-5,8-9,11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyWIHNJBWIVGCWIU-UHFFFAOYSA-N
XLogP1.43
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide (CID 46970002) is 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide is CN1C(=O)N(C)C2C1NC(=O)N2CC(=O)Nc1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide?
The InChIKey is WIHNJBWIVGCWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O3/c1-23-16-17(24(2)19(23)29)26(18(28)22-16)11-15(27)21-12-6-7-14(13(20)10-12)25-8-4-3-5-9-25/h6-7,10,16-17H,3-5,8-9,11H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide?
2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide has a molecular weight of 404.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 46970002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).