2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide

C16H20F4N6O2 — CID 2932359

IUPAC2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide
SMILESO=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H20F4N6O2/c17-15(18,13(27)23-3-1-7-25-9-5-21-11-25)16(19,20)14(28)24-4-2-8-26-10-6-22-12-26/h5-6,9-12H,1-4,7-8H2,(H,23,27)(H,24,28)
InChIKeyMMIXQKNAXKKLDW-UHFFFAOYSA-N
MW404.37 g/mol
LogP1.06
Rot. Bonds11

About 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide

2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide (PubChem CID 2932359) has the molecular formula C16H20F4N6O2 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide
PubChem CID2932359
Molecular FormulaC16H20F4N6O2
Molecular Weight404.37 g/mol
Exact Mass404.16
IUPAC Name2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide
SMILESO=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H20F4N6O2/c17-15(18,13(27)23-3-1-7-25-9-5-21-11-25)16(19,20)14(28)24-4-2-8-26-10-6-22-12-26/h5-6,9-12H,1-4,7-8H2,(H,23,27)(H,24,28)
InChIKeyMMIXQKNAXKKLDW-UHFFFAOYSA-N
XLogP1.06
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(1H-Imidazol-1-yl)ethyl)-2-nitro-1H-imidazole-1-butanamide
CID 369981
2-Nitro-N-(2-(2-nitro-1H-imidazol-1-yl)ethyl)-1H-imidazole-1-butanamide
CID 373386
N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207
2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide
CID 91499867
N-(1-imidazol-1-ylpropan-2-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 53514603
4-acetamido-N-(3-imidazol-1-ylpropyl)butanamide
CID 75493158
N-[2-(1-methylimidazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 84585087
N-(3-aminopropyl)-4-imidazol-1-yl-N-methylbutanamide
CID 91645379
N,N-dimethyl-N'-[(1-propyl-1H-imidazol-2-yl)methyl]succinamide
CID 91781373
2,2,2-trifluoro-N-(3-imidazol-1-ylpropyl)acetamide
CID 18722255
2,2,3,3-Tetrafluoro-1,4-di(imidazol-1-yl)butane-1,4-dione
CID 59222797
2,2,2-trifluoro-N-[1-[8-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]octyl]imidazol-2-yl]acetamide
CID 124120905

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide (CID 2932359) is 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide is O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide?
The InChIKey is MMIXQKNAXKKLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N6O2/c17-15(18,13(27)23-3-1-7-25-9-5-21-11-25)16(19,20)14(28)24-4-2-8-26-10-6-22-12-26/h5-6,9-12H,1-4,7-8H2,(H,23,27)(H,24,28).
What are the key properties of 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide?
2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide has a molecular weight of 404.37 g/mol, XLogP of 1.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N,N'-bis(3-imidazol-1-ylpropyl)butanediamide is sourced from PubChem (CID 2932359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).