2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

C14H18F3N5O2S — CID 86800859

IUPAC2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCc1nsc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H18F3N5O2S/c1-9-18-13(25-19-9)21-7-5-20(6-8-21)11(23)10-3-2-4-22(10)12(24)14(15,16)17/h10H,2-8H2,1H3
InChIKeyRJLALJAEYHDDME-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.05
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 86800859) has the molecular formula C14H18F3N5O2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID86800859
Molecular FormulaC14H18F3N5O2S
Molecular Weight377.39 g/mol
Exact Mass377.11
IUPAC Name2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCc1nsc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H18F3N5O2S/c1-9-18-13(25-19-9)21-7-5-20(6-8-21)11(23)10-3-2-4-22(10)12(24)14(15,16)17/h10H,2-8H2,1H3
InChIKeyRJLALJAEYHDDME-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 86800859) is 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is Cc1nsc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is RJLALJAEYHDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2S/c1-9-18-13(25-19-9)21-7-5-20(6-8-21)11(23)10-3-2-4-22(10)12(24)14(15,16)17/h10H,2-8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 377.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86800859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).