(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide

C18H18F3N3O2S — CID 118634238

IUPAC(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@H]1C(=O)Nc1cccs1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)12-4-1-5-13(10-12)22-15(25)11-24-8-2-6-14(24)17(26)23-16-7-3-9-27-16/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyMOXVMHKLHRFMGH-AWEZNQCLSA-N
MW397.42 g/mol
LogP3.81
Rot. Bonds5

About (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide

(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide (PubChem CID 118634238) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide
PubChem CID118634238
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@H]1C(=O)Nc1cccs1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)12-4-1-5-13(10-12)22-15(25)11-24-8-2-6-14(24)17(26)23-16-7-3-9-27-16/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyMOXVMHKLHRFMGH-AWEZNQCLSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 3216707
N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 3216714
(E)-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)-N-(p-tolyl)acetamide
CID 1613195
N-Cyclopentyl-2-[phenyl-(2-thiophen-2-yl-acetyl)-amino]-2-thiophen-3-yl-acetamide
CID 3202491
N-Cyclohexyl-2-(4-fluoro-phenyl)-2-[(4-fluoro-phenyl)-(2-thiophen-3-yl-acetyl)-amino]-acetamide
CID 3215244
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
1-N-(3-fluorophenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 3230247
N-methyl-1-(2-(thiophen-2-yl)acetyl)indoline-2-carboxamide
CID 18587982
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-1-thiophen-2-ylpyrrolidine-2-carboxamide
CID 156020491
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-thiophen-3-ylacetamide
CID 4793713
2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9117763
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2-thiophen-3-ylacetamide
CID 24687836

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide (CID 118634238) is (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide is O=C(CN1CCC[C@H]1C(=O)Nc1cccs1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide?
The InChIKey is MOXVMHKLHRFMGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)12-4-1-5-13(10-12)22-15(25)11-24-8-2-6-14(24)17(26)23-16-7-3-9-27-16/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118634238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).