3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C20H26F3N3O2 — CID 130387979

IUPAC3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC=C/C=C(\C=C/C)n1nc(C)cc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N3O2/c1-5-7-16(8-6-2)26-17(13-14(3)24-26)15-9-11-25(12-10-15)18(27)19(4,28)20(21,22)23/h5-8,13,15,28H,1,9-12H2,2-4H3/b8-6-,16-7+
InChIKeyYYWPSQCFFCFAGD-JVTGKPJRSA-N
MW397.44 g/mol
LogP3.81
Rot. Bonds5

About 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 130387979) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID130387979
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC=C/C=C(\C=C/C)n1nc(C)cc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N3O2/c1-5-7-16(8-6-2)26-17(13-14(3)24-26)15-9-11-25(12-10-15)18(27)19(4,28)20(21,22)23/h5-8,13,15,28H,1,9-12H2,2-4H3/b8-6-,16-7+
InChIKeyYYWPSQCFFCFAGD-JVTGKPJRSA-N
XLogP3.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 130387979) is 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C=C/C=C(\C=C/C)n1nc(C)cc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is YYWPSQCFFCFAGD-JVTGKPJRSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-5-7-16(8-6-2)26-17(13-14(3)24-26)15-9-11-25(12-10-15)18(27)19(4,28)20(21,22)23/h5-8,13,15,28H,1,9-12H2,2-4H3/b8-6-,16-7+.
What are the key properties of 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 397.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 130387979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).