(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide

C13H15F3N2O2S — CID 166390845

IUPAC(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1sc(C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3N2O2S/c1-7-6-10(13(14,15)16)21-12(7)17-11(20)9-4-3-5-18(9)8(2)19/h6,9H,3-5H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyKCRDUVPSADEEAB-VIFPVBQESA-N
MW320.34 g/mol
LogP3.02
Rot. Bonds2

About (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166390845) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide
PubChem CID166390845
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1sc(C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3N2O2S/c1-7-6-10(13(14,15)16)21-12(7)17-11(20)9-4-3-5-18(9)8(2)19/h6,9H,3-5H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyKCRDUVPSADEEAB-VIFPVBQESA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-1-({2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thienyl}carbonyl)-N-methyl-L-prolinamide
CID 56703857
(2S)-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-thiophen-2-ylpyrrolidine-2-carboxamide
CID 118634238
2-acetamido-N-(6-methylidene-2-oxopiperidin-3-yl)-5-(trifluoromethyl)thiophene-3-carboxamide
CID 156745068
2-[2-acetamido-5-(trifluoromethyl)thiophen-3-yl]-N-(2,6-dioxopiperidin-3-yl)acetamide
CID 167431021
N-[3-[cyclobutylidene-[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-(trifluoromethyl)thiophen-2-yl]acetamide
CID 171788475
N-(2,6-dioxopiperidin-3-yl)-N-[5-(trifluoromethyl)thiophen-2-yl]acetamide
CID 172831605
N-(2-aminoethyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxamide
CID 39162715
5-(2,2-dimethylpropanoylamino)-N,3-dimethyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 86835607
N-[5-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 86965870
N-(2-thiophen-2-ylpropan-2-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110870555
4,4-difluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 120347100
4,4-difluoro-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 120347640

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide (CID 166390845) is (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1sc(C(F)(F)F)cc1C.
What is the InChIKey of (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KCRDUVPSADEEAB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-7-6-10(13(14,15)16)21-12(7)17-11(20)9-4-3-5-18(9)8(2)19/h6,9H,3-5H2,1-2H3,(H,17,20)/t9-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[3-methyl-5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166390845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).