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

C16H20F3N3O2 — CID 154816035

IUPAC2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O2/c1-10-20-13-11(14(24)21-10)3-6-15(13)5-2-8-22(9-15)12(23)4-7-16(17,18)19/h2-9H2,1H3,(H,20,21,24)
InChIKeyYQLQSLXHJGGSSX-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.23
Rot. Bonds2

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

2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154816035) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154816035
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O2/c1-10-20-13-11(14(24)21-10)3-6-15(13)5-2-8-22(9-15)12(23)4-7-16(17,18)19/h2-9H2,1H3,(H,20,21,24)
InChIKeyYQLQSLXHJGGSSX-UHFFFAOYSA-N
XLogP2.23
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154816035) is 2-methyl-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-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is YQLQSLXHJGGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-10-20-13-11(14(24)21-10)3-6-15(13)5-2-8-22(9-15)12(23)4-7-16(17,18)19/h2-9H2,1H3,(H,20,21,24).
What are the key properties of 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 343.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154816035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).