3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide

C27H27F3N2O2S — CID 18907483

IUPAC3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C27H27F3N2O2S/c1-26(2,3)17-23(33)31-19-12-9-13-20(16-19)35-24(18-10-5-4-6-11-18)25(34)32-22-15-8-7-14-21(22)27(28,29)30/h4-16,24H,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyULHSKMQBDNDFJE-UHFFFAOYSA-N
MW500.59 g/mol
LogP7.55
Rot. Bonds7

About 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide (PubChem CID 18907483) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
PubChem CID18907483
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C27H27F3N2O2S/c1-26(2,3)17-23(33)31-19-12-9-13-20(16-19)35-24(18-10-5-4-6-11-18)25(34)32-22-15-8-7-14-21(22)27(28,29)30/h4-16,24H,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyULHSKMQBDNDFJE-UHFFFAOYSA-N
XLogP7.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
4-methyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907195
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18904315
3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907530
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22782011
2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908085
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide (CID 18907483) is 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide is CC(C)(C)CC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The InChIKey is ULHSKMQBDNDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c1-26(2,3)17-23(33)31-19-12-9-13-20(16-19)35-24(18-10-5-4-6-11-18)25(34)32-22-15-8-7-14-21(22)27(28,29)30/h4-16,24H,17H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide has a molecular weight of 500.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18907483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).