4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

C23H29FN2O2S — CID 31090265

IUPAC4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)NCCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H29FN2O2S/c1-16-13-17(2)23(18(3)14-16)26-21(27)5-4-12-29-15-22(28)25-11-10-19-6-8-20(24)9-7-19/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeySCMRKRQFOZSQJB-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.56
Rot. Bonds10

About 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 31090265) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID31090265
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)NCCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H29FN2O2S/c1-16-13-17(2)23(18(3)14-16)26-21(27)5-4-12-29-15-22(28)25-11-10-19-6-8-20(24)9-7-19/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeySCMRKRQFOZSQJB-UHFFFAOYSA-N
XLogP4.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
N-[2-(4-fluorophenyl)ethyl]-3-(2,4,6-trimethylanilino)propanamide
CID 109024994
N-(2-chloro-4,6-dimethylphenyl)-3-[2-(4-fluorophenyl)ethylamino]propanamide
CID 109025156
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
3-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 110331560
N-[2-(4-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119675755
N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide
CID 145086230
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 43000861
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (CID 31090265) is 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSCC(=O)NCCc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is SCMRKRQFOZSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-16-13-17(2)23(18(3)14-16)26-21(27)5-4-12-29-15-22(28)25-11-10-19-6-8-20(24)9-7-19/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 416.56 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 31090265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).