3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C24H26F3N5O2S — CID 126361825

IUPAC3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)C(C)C)c1
InChIInChI=1S/C24H26F3N5O2S/c1-14(2)20(29-22(34)16-8-5-7-15(3)11-16)21-30-31-23(32(21)4)35-13-19(33)28-18-10-6-9-17(12-18)24(25,26)27/h5-12,14,20H,13H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyHOYPPQSVUYFEQK-FQEVSTJZSA-N
MW505.57 g/mol
LogP5.00
Rot. Bonds8

About 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126361825) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID126361825
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)C(C)C)c1
InChIInChI=1S/C24H26F3N5O2S/c1-14(2)20(29-22(34)16-8-5-7-15(3)11-16)21-30-31-23(32(21)4)35-13-19(33)28-18-10-6-9-17(12-18)24(25,26)27/h5-12,14,20H,13H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyHOYPPQSVUYFEQK-FQEVSTJZSA-N
XLogP5.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide 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

N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 2946306
N-[1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945719
N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126168628
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126065501
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126365195
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126060181
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124578992
N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126067723
4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 5042762
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 4138074
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126361825) is 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is HOYPPQSVUYFEQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-14(2)20(29-22(34)16-8-5-7-15(3)11-16)21-30-31-23(32(21)4)35-13-19(33)28-18-10-6-9-17(12-18)24(25,26)27/h5-12,14,20H,13H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 505.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126361825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).