2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole

C16H19F3N4OS — CID 127733624

IUPAC2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)s1
InChIInChI=1S/C16H19F3N4OS/c1-15(2,3)13-21-22-14(25-13)23-7-6-11(9-23)24-12-5-4-10(8-20-12)16(17,18)19/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyFXZHXIOONBXOTO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.91
Rot. Bonds3

About 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole (PubChem CID 127733624) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole
PubChem CID127733624
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)s1
InChIInChI=1S/C16H19F3N4OS/c1-15(2,3)13-21-22-14(25-13)23-7-6-11(9-23)24-12-5-4-10(8-20-12)16(17,18)19/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyFXZHXIOONBXOTO-UHFFFAOYSA-N
XLogP3.91
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole (CID 127733624) is 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)s1.
What is the InChIKey of 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is FXZHXIOONBXOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-15(2,3)13-21-22-14(25-13)23-7-6-11(9-23)24-12-5-4-10(8-20-12)16(17,18)19/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 372.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 127733624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).