4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one

C19H15F3N2O3S — CID 90831179

IUPAC4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c([C@@H]2CCCc3cc(Oc4cc(C(F)(F)F)ccn4)ccc32)s1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)11-6-7-23-15(9-11)27-12-4-5-13-10(8-12)2-1-3-14(13)16-17(25)24-18(26)28-16/h4-9,14,25H,1-3H2,(H,24,26)/t14-/m1/s1
InChIKeyRELXIGWCXQRJEX-CQSZACIVSA-N
MW408.40 g/mol
LogP4.82
Rot. Bonds3

About 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one (PubChem CID 90831179) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
PubChem CID90831179
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c([C@@H]2CCCc3cc(Oc4cc(C(F)(F)F)ccn4)ccc32)s1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)11-6-7-23-15(9-11)27-12-4-5-13-10(8-12)2-1-3-14(13)16-17(25)24-18(26)28-16/h4-9,14,25H,1-3H2,(H,24,26)/t14-/m1/s1
InChIKeyRELXIGWCXQRJEX-CQSZACIVSA-N
XLogP4.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one (CID 90831179) is 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c([C@@H]2CCCc3cc(Oc4cc(C(F)(F)F)ccn4)ccc32)s1.
What is the InChIKey of 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The InChIKey is RELXIGWCXQRJEX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c20-19(21,22)11-6-7-23-15(9-11)27-12-4-5-13-10(8-12)2-1-3-14(13)16-17(25)24-18(26)28-16/h4-9,14,25H,1-3H2,(H,24,26)/t14-/m1/s1.
What are the key properties of 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one has a molecular weight of 408.40 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90831179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).