5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid

C17H16F3NO3S — CID 122110430

IUPAC5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCCC(C(=O)NCc1ccc(C(=O)O)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3S/c1-2-13(10-4-3-5-11(8-10)17(18,19)20)15(22)21-9-12-6-7-14(25-12)16(23)24/h3-8,13H,2,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyUDNPHFDDYUVPPF-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.28
Rot. Bonds6

About 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid

5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110430) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
PubChem CID122110430
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCCC(C(=O)NCc1ccc(C(=O)O)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3S/c1-2-13(10-4-3-5-11(8-10)17(18,19)20)15(22)21-9-12-6-7-14(25-12)16(23)24/h3-8,13H,2,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyUDNPHFDDYUVPPF-UHFFFAOYSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119628819
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
N-(tetrazolidin-5-yl)-2-[3-(trifluoromethyl)phenyl]butanamide
CID 134068455
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 119388692
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-phenylbutanamide
CID 121134118
(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide
CID 97009452
(2S)-2-phenyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
CID 141140195
1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119427331
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid (CID 122110430) is 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid is CCC(C(=O)NCc1ccc(C(=O)O)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is UDNPHFDDYUVPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c1-2-13(10-4-3-5-11(8-10)17(18,19)20)15(22)21-9-12-6-7-14(25-12)16(23)24/h3-8,13H,2,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid?
5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).