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

C24H20F3NO4S — CID 68796137

IUPAC[3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCC1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)18-11-9-15(10-12-18)14-28(21(29)17-7-4-8-17)19-13-20(16-5-2-1-3-6-16)33-22(19)32-23(30)31/h1-3,5-6,9-13,17H,4,7-8,14H2,(H,30,31)
InChIKeyAUXZEQQXDZKTAQ-UHFFFAOYSA-N
MW475.49 g/mol
LogP6.82
Rot. Bonds6

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

[3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796137) has the molecular formula C24H20F3NO4S and a molecular weight of 475.49 g/mol. Its IUPAC name is [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796137
Molecular FormulaC24H20F3NO4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name[3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCC1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)18-11-9-15(10-12-18)14-28(21(29)17-7-4-8-17)19-13-20(16-5-2-1-3-6-16)33-22(19)32-23(30)31/h1-3,5-6,9-13,17H,4,7-8,14H2,(H,30,31)
InChIKeyAUXZEQQXDZKTAQ-UHFFFAOYSA-N
XLogP6.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796137) is [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCC1.
What is the InChIKey of [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is AUXZEQQXDZKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S/c25-24(26,27)18-11-9-15(10-12-18)14-28(21(29)17-7-4-8-17)19-13-20(16-5-2-1-3-6-16)33-22(19)32-23(30)31/h1-3,5-6,9-13,17H,4,7-8,14H2,(H,30,31).
What are the key properties of [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 475.49 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclobutanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).