2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one

C19H19F5N2OS — CID 58048178

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
SMILESCC1(C(F)(F)c2ccnc(C(F)(F)F)c2)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C19H19F5N2OS/c1-17(18(20,21)13-4-5-25-14(9-13)19(22,23)24)16(27)26-15(28-17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12H,2-3,6-8H2,1H3
InChIKeyWQMZUGVFOXJYGD-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.45
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one (PubChem CID 58048178) has the molecular formula C19H19F5N2OS and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
PubChem CID58048178
Molecular FormulaC19H19F5N2OS
Molecular Weight418.43 g/mol
Exact Mass418.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
SMILESCC1(C(F)(F)c2ccnc(C(F)(F)F)c2)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C19H19F5N2OS/c1-17(18(20,21)13-4-5-25-14(9-13)19(22,23)24)16(27)26-15(28-17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12H,2-3,6-8H2,1H3
InChIKeyWQMZUGVFOXJYGD-UHFFFAOYSA-N
XLogP5.45
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one (CID 58048178) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one is CC1(C(F)(F)c2ccnc(C(F)(F)F)c2)SC(CC2CC3CCC2C3)=NC1=O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one?
The InChIKey is WQMZUGVFOXJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2OS/c1-17(18(20,21)13-4-5-25-14(9-13)19(22,23)24)16(27)26-15(28-17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12H,2-3,6-8H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one?
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one has a molecular weight of 418.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 58048178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).