7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H19F3N4OS — CID 133479345

IUPAC7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCCCC3c3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C19H19F3N4OS/c1-2-14-11-16(27)26-17(23-14)28-18(24-26)25-9-4-3-8-15(25)12-6-5-7-13(10-12)19(20,21)22/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyAFCGELTVUQEPAX-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.46
Rot. Bonds3

About 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133479345) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133479345
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCCCC3c3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C19H19F3N4OS/c1-2-14-11-16(27)26-17(23-14)28-18(24-26)25-9-4-3-8-15(25)12-6-5-7-13(10-12)19(20,21)22/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyAFCGELTVUQEPAX-UHFFFAOYSA-N
XLogP4.46
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133479345) is 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3CCCCC3c3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AFCGELTVUQEPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-2-14-11-16(27)26-17(23-14)28-18(24-26)25-9-4-3-8-15(25)12-6-5-7-13(10-12)19(20,21)22/h5-7,10-11,15H,2-4,8-9H2,1H3.
What are the key properties of 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 408.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133479345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).