4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C16H14F3NO2S — CID 18168670

IUPAC4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-4-1-3-11(9-12)10-20-15(22)7-6-13(21)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,20,22)
InChIKeyBPERYNPOVPELCA-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.05
Rot. Bonds6

About 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 18168670) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID18168670
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-4-1-3-11(9-12)10-20-15(22)7-6-13(21)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,20,22)
InChIKeyBPERYNPOVPELCA-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiophene-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39948631
4-oxo-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594248
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 47076234
N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 34314674
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-[1-oxo-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]thiophene-2-carboxamide
CID 154858162
4-oxo-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 108738582
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
CID 108743971
N-(thiophen-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 5035064
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 18168670) is 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is O=C(CCC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is BPERYNPOVPELCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)12-4-1-3-11(9-12)10-20-15(22)7-6-13(21)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,20,22).
What are the key properties of 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 341.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 18168670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).