ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C19H21F3N4O3S — CID 38559486

IUPACethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H21F3N4O3S/c1-2-29-18(28)14-5-10-30-17(14)24-16(27)12-25-6-8-26(9-7-25)15-4-3-13(11-23-15)19(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,24,27)
InChIKeyPHWIFEOWENKWHK-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 38559486) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID38559486
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Nameethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H21F3N4O3S/c1-2-29-18(28)14-5-10-30-17(14)24-16(27)12-25-6-8-26(9-7-25)15-4-3-13(11-23-15)19(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,24,27)
InChIKeyPHWIFEOWENKWHK-UHFFFAOYSA-N
XLogP3.10
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate 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 ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 38559486) is ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PHWIFEOWENKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-2-29-18(28)14-5-10-30-17(14)24-16(27)12-25-6-8-26(9-7-25)15-4-3-13(11-23-15)19(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 38559486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).