2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C19H26F3N3O2 — CID 154822063

IUPAC2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)16-23-14-12(15(27)24-16)5-8-18(14)7-4-10-25(11-18)13(26)6-9-19(20,21)22/h4-11H2,1-3H3,(H,23,24,27)
InChIKeyWPKDDTGEYSZBOM-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.22
Rot. Bonds2

About 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154822063) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154822063
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)16-23-14-12(15(27)24-16)5-8-18(14)7-4-10-25(11-18)13(26)6-9-19(20,21)22/h4-11H2,1-3H3,(H,23,24,27)
InChIKeyWPKDDTGEYSZBOM-UHFFFAOYSA-N
XLogP3.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154822063) is 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is WPKDDTGEYSZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-17(2,3)16-23-14-12(15(27)24-16)5-8-18(14)7-4-10-25(11-18)13(26)6-9-19(20,21)22/h4-11H2,1-3H3,(H,23,24,27).
What are the key properties of 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 385.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154822063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).