3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

C19H25F3N4O3 — CID 176501749

IUPAC3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CC1)CC(O)CN(C(=O)CCc1cnccn1)C2
InChIInChI=1S/C19H25F3N4O3/c20-19(21,22)10-17(29)25-7-3-18(4-8-25)9-15(27)12-26(13-18)16(28)2-1-14-11-23-5-6-24-14/h5-6,11,15,27H,1-4,7-10,12-13H2
InChIKeyHNZUZWXXODMZTN-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.56
Rot. Bonds4

About 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 176501749) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID176501749
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CC1)CC(O)CN(C(=O)CCc1cnccn1)C2
InChIInChI=1S/C19H25F3N4O3/c20-19(21,22)10-17(29)25-7-3-18(4-8-25)9-15(27)12-26(13-18)16(28)2-1-14-11-23-5-6-24-14/h5-6,11,15,27H,1-4,7-10,12-13H2
InChIKeyHNZUZWXXODMZTN-UHFFFAOYSA-N
XLogP1.56
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (CID 176501749) is 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC2(CC1)CC(O)CN(C(=O)CCc1cnccn1)C2.
What is the InChIKey of 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is HNZUZWXXODMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c20-19(21,22)10-17(29)25-7-3-18(4-8-25)9-15(27)12-26(13-18)16(28)2-1-14-11-23-5-6-24-14/h5-6,11,15,27H,1-4,7-10,12-13H2.
What are the key properties of 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 414.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-hydroxy-2-(3-pyrazin-2-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 176501749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).