[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C23H20F3NO4S — CID 68796268

IUPAC[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-14(2)20(28)27(13-15-8-10-17(11-9-15)23(24,25)26)18-12-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyYAWHRLVGDKDVIM-UHFFFAOYSA-N
MW463.48 g/mol
LogP6.68
Rot. Bonds6

About [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796268) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796268
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-14(2)20(28)27(13-15-8-10-17(11-9-15)23(24,25)26)18-12-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyYAWHRLVGDKDVIM-UHFFFAOYSA-N
XLogP6.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796268) is [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is YAWHRLVGDKDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-14(2)20(28)27(13-15-8-10-17(11-9-15)23(24,25)26)18-12-19(16-6-4-3-5-7-16)32-21(18)31-22(29)30/h3-12,14H,13H2,1-2H3,(H,29,30).
What are the key properties of [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 463.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methylpropanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).