4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one

C16H20F3N3O — CID 135118799

IUPAC4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)CCC(F)(F)F)C1)CC2
InChIInChI=1S/C16H20F3N3O/c1-11-20-9-12-3-6-15(14(12)21-11)5-2-8-22(10-15)13(23)4-7-16(17,18)19/h9H,2-8,10H2,1H3
InChIKeyIVYKQQIXTMBYJR-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.93
Rot. Bonds2

About 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one

4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one (PubChem CID 135118799) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one
PubChem CID135118799
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)CCC(F)(F)F)C1)CC2
InChIInChI=1S/C16H20F3N3O/c1-11-20-9-12-3-6-15(14(12)21-11)5-2-8-22(10-15)13(23)4-7-16(17,18)19/h9H,2-8,10H2,1H3
InChIKeyIVYKQQIXTMBYJR-UHFFFAOYSA-N
XLogP2.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one (CID 135118799) is 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one is Cc1ncc2c(n1)C1(CCCN(C(=O)CCC(F)(F)F)C1)CC2.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one?
The InChIKey is IVYKQQIXTMBYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-11-20-9-12-3-6-15(14(12)21-11)5-2-8-22(10-15)13(23)4-7-16(17,18)19/h9H,2-8,10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one?
4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one has a molecular weight of 327.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)butan-1-one is sourced from PubChem (CID 135118799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).