3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one

C16H21F3N4O — CID 97450502

IUPAC3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)11-13(24)22-9-4-15(5-10-22)3-1-8-23(12-15)14-20-6-2-7-21-14/h2,6-7H,1,3-5,8-12H2
InChIKeyVZBPDPGTFGYIRQ-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.64
Rot. Bonds2

About 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one

3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 97450502) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
PubChem CID97450502
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)11-13(24)22-9-4-15(5-10-22)3-1-8-23(12-15)14-20-6-2-7-21-14/h2,6-7H,1,3-5,8-12H2
InChIKeyVZBPDPGTFGYIRQ-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one (CID 97450502) is 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one is O=C(CC(F)(F)F)N1CCC2(CCCN(c3ncccn3)C2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The InChIKey is VZBPDPGTFGYIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c17-16(18,19)11-13(24)22-9-4-15(5-10-22)3-1-8-23(12-15)14-20-6-2-7-21-14/h2,6-7H,1,3-5,8-12H2.
What are the key properties of 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 97450502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).