[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate

C14H9F6N3O4S2 — CID 171096108

IUPAC[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24)
InChIKeyNKWUNMDUARFFJG-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.91
Rot. Bonds5

About [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate

[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate (PubChem CID 171096108) has the molecular formula C14H9F6N3O4S2 and a molecular weight of 461.37 g/mol. Its IUPAC name is [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
PubChem CID171096108
Molecular FormulaC14H9F6N3O4S2
Molecular Weight461.37 g/mol
Exact Mass460.99
IUPAC Name[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24)
InChIKeyNKWUNMDUARFFJG-UHFFFAOYSA-N
XLogP3.91
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate (CID 171096108) is [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate is O=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1.
What is the InChIKey of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The InChIKey is NKWUNMDUARFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24).
What are the key properties of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate has a molecular weight of 461.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171096108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).