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

C22H18F3NO4S — CID 68796138

IUPAC[5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate
SMILESCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H18F3NO4S/c1-2-19(27)26(13-14-8-10-16(11-9-14)22(23,24)25)17-12-18(15-6-4-3-5-7-15)31-20(17)30-21(28)29/h3-12H,2,13H2,1H3,(H,28,29)
InChIKeyMKFAVNDSDVHRBQ-UHFFFAOYSA-N
MW449.45 g/mol
LogP6.43
Rot. Bonds6

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

[5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68796138) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate
PubChem CID68796138
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name[5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate
SMILESCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H18F3NO4S/c1-2-19(27)26(13-14-8-10-16(11-9-14)22(23,24)25)17-12-18(15-6-4-3-5-7-15)31-20(17)30-21(28)29/h3-12H,2,13H2,1H3,(H,28,29)
InChIKeyMKFAVNDSDVHRBQ-UHFFFAOYSA-N
XLogP6.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate (CID 68796138) is [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate is CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is MKFAVNDSDVHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-2-19(27)26(13-14-8-10-16(11-9-14)22(23,24)25)17-12-18(15-6-4-3-5-7-15)31-20(17)30-21(28)29/h3-12H,2,13H2,1H3,(H,28,29).
What are the key properties of [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate?
[5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 449.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-3-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).