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

C18H22F3N3O2 — CID 155499099

IUPAC2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESO=C(CCC(F)(F)F)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)8-5-13(25)24-9-1-6-17(10-24)7-4-12-14(17)22-15(11-2-3-11)23-16(12)26/h11H,1-10H2,(H,22,23,26)
InChIKeyFQAYFXZMTXTKCB-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.80
Rot. Bonds3

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

2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 155499099) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID155499099
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESO=C(CCC(F)(F)F)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)8-5-13(25)24-9-1-6-17(10-24)7-4-12-14(17)22-15(11-2-3-11)23-16(12)26/h11H,1-10H2,(H,22,23,26)
InChIKeyFQAYFXZMTXTKCB-UHFFFAOYSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 155499099) is 2-cyclopropyl-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-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is O=C(CCC(F)(F)F)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1.
What is the InChIKey of 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is FQAYFXZMTXTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c19-18(20,21)8-5-13(25)24-9-1-6-17(10-24)7-4-12-14(17)22-15(11-2-3-11)23-16(12)26/h11H,1-10H2,(H,22,23,26).
What are the key properties of 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 369.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1'-(4,4,4-trifluorobutanoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 155499099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).