[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C22H18F3NO3S — CID 2471418

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3S/c1-26(13-17-5-4-12-30-17)20(27)14-29-21(28)19-7-3-2-6-18(19)15-8-10-16(11-9-15)22(23,24)25/h2-12H,13-14H2,1H3
InChIKeyPAZHCCCCXXYWOU-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.25
Rot. Bonds6

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2471418) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2471418
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3S/c1-26(13-17-5-4-12-30-17)20(27)14-29-21(28)19-7-3-2-6-18(19)15-8-10-16(11-9-15)22(23,24)25/h2-12H,13-14H2,1H3
InChIKeyPAZHCCCCXXYWOU-UHFFFAOYSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2471418) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is PAZHCCCCXXYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-26(13-17-5-4-12-30-17)20(27)14-29-21(28)19-7-3-2-6-18(19)15-8-10-16(11-9-15)22(23,24)25/h2-12H,13-14H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 433.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2471418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).