2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C16H14F4N4O3S — CID 86942128

IUPAC2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccc(F)cc2)ns1)C1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C16H14F4N4O3S/c17-10-5-3-9(4-6-10)12-21-14(28-23-12)22-13(25)11-2-1-7-24(11)15(26)27-8-16(18,19)20/h3-6,11H,1-2,7-8H2,(H,21,22,23,25)
InChIKeyBFTSAVHAFNHHQI-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.45
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 86942128) has the molecular formula C16H14F4N4O3S and a molecular weight of 418.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID86942128
Molecular FormulaC16H14F4N4O3S
Molecular Weight418.37 g/mol
Exact Mass418.07
IUPAC Name2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccc(F)cc2)ns1)C1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C16H14F4N4O3S/c17-10-5-3-9(4-6-10)12-21-14(28-23-12)22-13(25)11-2-1-7-24(11)15(26)27-8-16(18,19)20/h3-6,11H,1-2,7-8H2,(H,21,22,23,25)
InChIKeyBFTSAVHAFNHHQI-UHFFFAOYSA-N
XLogP3.45
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 86942128) is 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1nc(-c2ccc(F)cc2)ns1)C1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BFTSAVHAFNHHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O3S/c17-10-5-3-9(4-6-10)12-21-14(28-23-12)22-13(25)11-2-1-7-24(11)15(26)27-8-16(18,19)20/h3-6,11H,1-2,7-8H2,(H,21,22,23,25).
What are the key properties of 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 418.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86942128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).