2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide

C14H15F7N4O2 — CID 19338682

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide
SMILESCn1ncc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C(=O)N1CCCCC1
InChIInChI=1S/C14H15F7N4O2/c1-24-9(10(26)25-5-3-2-4-6-25)8(7-22-24)23-11(27)12(15,16)13(17,18)14(19,20)21/h7H,2-6H2,1H3,(H,23,27)
InChIKeyMGHKEXZATZVNOZ-UHFFFAOYSA-N
MW404.29 g/mol
LogP2.82
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide (PubChem CID 19338682) has the molecular formula C14H15F7N4O2 and a molecular weight of 404.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide
PubChem CID19338682
Molecular FormulaC14H15F7N4O2
Molecular Weight404.29 g/mol
Exact Mass404.11
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide
SMILESCn1ncc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C(=O)N1CCCCC1
InChIInChI=1S/C14H15F7N4O2/c1-24-9(10(26)25-5-3-2-4-6-25)8(7-22-24)23-11(27)12(15,16)13(17,18)14(19,20)21/h7H,2-6H2,1H3,(H,23,27)
InChIKeyMGHKEXZATZVNOZ-UHFFFAOYSA-N
XLogP2.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide (CID 19338682) is 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide is Cn1ncc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C(=O)N1CCCCC1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide?
The InChIKey is MGHKEXZATZVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7N4O2/c1-24-9(10(26)25-5-3-2-4-6-25)8(7-22-24)23-11(27)12(15,16)13(17,18)14(19,20)21/h7H,2-6H2,1H3,(H,23,27).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide has a molecular weight of 404.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 19338682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).