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

C15H19F3N4O2 — CID 155507297

IUPAC2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)4-2-10(23)22-7-5-14(6-8-22)3-1-9-11(14)20-13(19)21-12(9)24/h1-8H2,(H3,19,20,21,24)
InChIKeyIOTJAKJZBFSOKJ-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.50
Rot. Bonds2

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

2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155507297) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155507297
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)4-2-10(23)22-7-5-14(6-8-22)3-1-9-11(14)20-13(19)21-12(9)24/h1-8H2,(H3,19,20,21,24)
InChIKeyIOTJAKJZBFSOKJ-UHFFFAOYSA-N
XLogP1.50
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155507297) is 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Nc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is IOTJAKJZBFSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c16-15(17,18)4-2-10(23)22-7-5-14(6-8-22)3-1-9-11(14)20-13(19)21-12(9)24/h1-8H2,(H3,19,20,21,24).
What are the key properties of 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 344.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155507297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).