2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide

C16H14F8N8O6 — CID 91499867

IUPAC2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide
SMILESO=C(NCCC(F)(F)F)C(C(C(=O)NCC(F)(F)C(F)(F)F)n1ccnc1[N+](=O)[O-])n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H14F8N8O6/c17-14(18,16(22,23)24)7-28-11(34)9(30-6-4-27-13(30)32(37)38)8(10(33)25-2-1-15(19,20)21)29-5-3-26-12(29)31(35)36/h3-6,8-9H,1-2,7H2,(H,25,33)(H,28,34)
InChIKeyHNXHDNGIIMYWLV-UHFFFAOYSA-N
MW566.32 g/mol
LogP2.06
Rot. Bonds11

About 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide

2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 91499867) has the molecular formula C16H14F8N8O6 and a molecular weight of 566.32 g/mol. Its IUPAC name is 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide
PubChem CID91499867
Molecular FormulaC16H14F8N8O6
Molecular Weight566.32 g/mol
Exact Mass566.09
IUPAC Name2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide
SMILESO=C(NCCC(F)(F)F)C(C(C(=O)NCC(F)(F)C(F)(F)F)n1ccnc1[N+](=O)[O-])n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H14F8N8O6/c17-14(18,16(22,23)24)7-28-11(34)9(30-6-4-27-13(30)32(37)38)8(10(33)25-2-1-15(19,20)21)29-5-3-26-12(29)31(35)36/h3-6,8-9H,1-2,7H2,(H,25,33)(H,28,34)
InChIKeyHNXHDNGIIMYWLV-UHFFFAOYSA-N
XLogP2.06
TPSA180.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide (CID 91499867) is 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide is O=C(NCCC(F)(F)F)C(C(C(=O)NCC(F)(F)C(F)(F)F)n1ccnc1[N+](=O)[O-])n1ccnc1[N+](=O)[O-].
What is the InChIKey of 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is HNXHDNGIIMYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F8N8O6/c17-14(18,16(22,23)24)7-28-11(34)9(30-6-4-27-13(30)32(37)38)8(10(33)25-2-1-15(19,20)21)29-5-3-26-12(29)31(35)36/h3-6,8-9H,1-2,7H2,(H,25,33)(H,28,34).
What are the key properties of 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide?
2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 566.32 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)-N'-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 91499867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).