[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

C20H13F4NO4S — CID 68797162

IUPAC[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(F)c1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C20H13F4NO4S/c1-25(17(26)12-7-8-13(14(21)9-12)20(22,23)24)15-10-16(11-5-3-2-4-6-11)30-18(15)29-19(27)28/h2-10H,1H3,(H,27,28)
InChIKeyOAXCKJVMZSYIOW-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.91
Rot. Bonds4

About [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797162) has the molecular formula C20H13F4NO4S and a molecular weight of 439.39 g/mol. Its IUPAC name is [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797162
Molecular FormulaC20H13F4NO4S
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC Name[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(F)c1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C20H13F4NO4S/c1-25(17(26)12-7-8-13(14(21)9-12)20(22,23)24)15-10-16(11-5-3-2-4-6-11)30-18(15)29-19(27)28/h2-10H,1H3,(H,27,28)
InChIKeyOAXCKJVMZSYIOW-UHFFFAOYSA-N
XLogP5.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797162) is [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is CN(C(=O)c1ccc(C(F)(F)F)c(F)c1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is OAXCKJVMZSYIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO4S/c1-25(17(26)12-7-8-13(14(21)9-12)20(22,23)24)15-10-16(11-5-3-2-4-6-11)30-18(15)29-19(27)28/h2-10H,1H3,(H,27,28).
What are the key properties of [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 439.39 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).