N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C20H21F3N2O3S — CID 55545907

IUPACN-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C20H21F3N2O3S/c1-12-11-16(13(2)29-12)17(26)7-8-18(27)24-9-10-25-19(28)14-3-5-15(6-4-14)20(21,22)23/h3-6,11H,7-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyURULMUQXMHHFDG-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.89
Rot. Bonds8

About N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 55545907) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID55545907
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC NameN-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C20H21F3N2O3S/c1-12-11-16(13(2)29-12)17(26)7-8-18(27)24-9-10-25-19(28)14-3-5-15(6-4-14)20(21,22)23/h3-6,11H,7-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyURULMUQXMHHFDG-UHFFFAOYSA-N
XLogP3.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
CID 46426990
N-(2-aminoethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119383494
(2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 43339470
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119431451
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
CID 29409912
4-(4-methylphenyl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594245
4-(5-methylthiophen-2-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 31146992
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
4-(2,5-dimethylthiophen-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-oxobutanamide
CID 43009505
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 108537709

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 55545907) is N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is Cc1cc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c(C)s1.
What is the InChIKey of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is URULMUQXMHHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-12-11-16(13(2)29-12)17(26)7-8-18(27)24-9-10-25-19(28)14-3-5-15(6-4-14)20(21,22)23/h3-6,11H,7-10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 426.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 55545907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).