2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

C17H23F3N4O — CID 70729931

IUPAC2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CCC1=O
InChIInChI=1S/C17H23F3N4O/c1-12(2)24-11-16(7-4-14(24)25)6-3-9-23(10-16)15-21-8-5-13(22-15)17(18,19)20/h5,8,12H,3-4,6-7,9-11H2,1-2H3
InChIKeyFXENPRXZRRDNBH-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.11
Rot. Bonds2

About 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70729931) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70729931
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CCC1=O
InChIInChI=1S/C17H23F3N4O/c1-12(2)24-11-16(7-4-14(24)25)6-3-9-23(10-16)15-21-8-5-13(22-15)17(18,19)20/h5,8,12H,3-4,6-7,9-11H2,1-2H3
InChIKeyFXENPRXZRRDNBH-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70729931) is 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one is CC(C)N1CC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CCC1=O.
What is the InChIKey of 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is FXENPRXZRRDNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c1-12(2)24-11-16(7-4-14(24)25)6-3-9-23(10-16)15-21-8-5-13(22-15)17(18,19)20/h5,8,12H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one?
2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 356.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70729931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).