2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide

C20H23F3N4O2S — CID 46473778

IUPAC2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H23F3N4O2S/c1-14-4-2-5-16(10-14)27-19(29)13-30-12-18(28)25-9-3-8-24-17-7-6-15(11-26-17)20(21,22)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)(H,25,28)(H,27,29)
InChIKeyUXPQBIRNTBKQJY-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.70
Rot. Bonds10

About 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide (PubChem CID 46473778) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
PubChem CID46473778
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H23F3N4O2S/c1-14-4-2-5-16(10-14)27-19(29)13-30-12-18(28)25-9-3-8-24-17-7-6-15(11-26-17)20(21,22)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)(H,25,28)(H,27,29)
InChIKeyUXPQBIRNTBKQJY-UHFFFAOYSA-N
XLogP3.70
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide with MolForge

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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
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26676729
N-[3-(4-methoxyphenyl)propyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 55920650
1-amino-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclopropane-1-carboxamide
CID 119853879
2-[2-(2-tert-butylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 18083809
N-[2-(1-adamantyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 26878699
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
CID 46427172
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 11944464
3-(4-tert-butylanilino)-N-(3-methylphenyl)propanamide
CID 109034148
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922
(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide
CID 94026449
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide?
The IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide (CID 46473778) is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide?
The canonical SMILES for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide is Cc1cccc(NC(=O)CSCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide?
The InChIKey is UXPQBIRNTBKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-14-4-2-5-16(10-14)27-19(29)13-30-12-18(28)25-9-3-8-24-17-7-6-15(11-26-17)20(21,22)23/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,24,26)(H,25,28)(H,27,29).
What are the key properties of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide?
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide is sourced from PubChem (CID 46473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).