[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium

C20H12F3N2O4Tl — CID 162595050

IUPAC[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium
SMILESCc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2[Tl]
InChIInChI=1S/C20H13F3N2O4.Tl/c1-11-8-18(26)25(13-3-5-14(6-4-13)29-20(21,22)23)10-15(11)12-2-7-16-17(9-12)28-19(27)24-16;/h2-10H,1H3,(H,24,27);/q;+1/p-1
InChIKeyVPKXSDOIBWXZHW-UHFFFAOYSA-M
MW605.70 g/mol
LogP3.55
Rot. Bonds3

About [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium

[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium (PubChem CID 162595050) has the molecular formula C20H12F3N2O4Tl and a molecular weight of 605.70 g/mol. Its IUPAC name is [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium.

Molecular Properties

Compound Name[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium
PubChem CID162595050
Molecular FormulaC20H12F3N2O4Tl
Molecular Weight605.70 g/mol
Exact Mass606.05
IUPAC Name[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium
SMILESCc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2[Tl]
InChIInChI=1S/C20H13F3N2O4.Tl/c1-11-8-18(26)25(13-3-5-14(6-4-13)29-20(21,22)23)10-15(11)12-2-7-16-17(9-12)28-19(27)24-16;/h2-10H,1H3,(H,24,27);/q;+1/p-1
InChIKeyVPKXSDOIBWXZHW-UHFFFAOYSA-M
XLogP3.55
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one
CID 163493661
5-[1-[4-(fluoromethoxy)phenyl]-4-methyl-6-oxo-3-pyridinyl]-3H-1,3-benzoxazol-2-one
CID 122541134
5-(2-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 58016353
5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
CID 168887039
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1-benzofuran
CID 155607191
5-(1-methylpyrazol-4-yl)-4-pentanoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 148843161
3-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 154613023
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 172592812
1-[4-(fluoromethoxy)phenyl]-5-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-one
CID 129093336
8-imidazo[1,2-a]pyridin-6-yl-6-[4-(trifluoromethoxy)phenyl]pyrido[3,4-b]pyrazin-5-one
CID 118426615
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704

Frequently Asked Questions

What is the IUPAC name of [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium?
The IUPAC name of [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium (CID 162595050) is [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium.
What is the SMILES notation for [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium?
The canonical SMILES for [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium is Cc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2[Tl].
What is the InChIKey of [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium?
The InChIKey is VPKXSDOIBWXZHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F3N2O4.Tl/c1-11-8-18(26)25(13-3-5-14(6-4-13)29-20(21,22)23)10-15(11)12-2-7-16-17(9-12)28-19(27)24-16;/h2-10H,1H3,(H,24,27);/q;+1/p-1.
What are the key properties of [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium?
[6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium has a molecular weight of 605.70 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]thallium is sourced from PubChem (CID 162595050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).