4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide

C16H18F4N4O — CID 123391843

IUPAC4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide
SMILESCCCN(C(=O)CCC(F)(F)F)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H18F4N4O/c1-3-6-23(15(25)4-5-16(18,19)20)14-10-24(22-11(14)2)13-7-12(17)8-21-9-13/h7-10H,3-6H2,1-2H3
InChIKeyGBORESPXPDDMJV-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.80
Rot. Bonds6

About 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide

4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide (PubChem CID 123391843) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide
PubChem CID123391843
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC Name4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide
SMILESCCCN(C(=O)CCC(F)(F)F)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H18F4N4O/c1-3-6-23(15(25)4-5-16(18,19)20)14-10-24(22-11(14)2)13-7-12(17)8-21-9-13/h7-10H,3-6H2,1-2H3
InChIKeyGBORESPXPDDMJV-UHFFFAOYSA-N
XLogP3.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide (CID 123391843) is 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide is CCCN(C(=O)CCC(F)(F)F)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide?
The InChIKey is GBORESPXPDDMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-3-6-23(15(25)4-5-16(18,19)20)14-10-24(22-11(14)2)13-7-12(17)8-21-9-13/h7-10H,3-6H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide?
4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide has a molecular weight of 358.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-N-propylbutanamide is sourced from PubChem (CID 123391843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).