2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide

C12H10F7N5O — CID 121144994

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide
SMILESO=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)8(25)20-3-1-2-7-4-21-9-22-6-23-24(9)5-7/h4-6H,1-3H2,(H,20,25)
InChIKeyXVYUPYGMBGVXAE-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.01
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide (PubChem CID 121144994) has the molecular formula C12H10F7N5O and a molecular weight of 373.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide
PubChem CID121144994
Molecular FormulaC12H10F7N5O
Molecular Weight373.23 g/mol
Exact Mass373.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide
SMILESO=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)8(25)20-3-1-2-7-4-21-9-22-6-23-24(9)5-7/h4-6H,1-3H2,(H,20,25)
InChIKeyXVYUPYGMBGVXAE-UHFFFAOYSA-N
XLogP2.01
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide (CID 121144994) is 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide is O=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide?
The InChIKey is XVYUPYGMBGVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)8(25)20-3-1-2-7-4-21-9-22-6-23-24(9)5-7/h4-6H,1-3H2,(H,20,25).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide has a molecular weight of 373.23 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]butanamide is sourced from PubChem (CID 121144994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).