2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide

C30H34FNO2S2 — CID 11283864

IUPAC2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
SMILESCCSC(SCC)(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C30H34FNO2S2/c1-5-35-30(36-6-2,23-17-19-24(31)20-18-23)27(22-13-9-7-10-14-22)26(28(33)21(3)4)29(34)32-25-15-11-8-12-16-25/h7-21,26-27H,5-6H2,1-4H3,(H,32,34)
InChIKeyURGNPYNQCQHLPD-UHFFFAOYSA-N
MW523.74 g/mol
LogP7.75
Rot. Bonds12

About 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide

2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (PubChem CID 11283864) has the molecular formula C30H34FNO2S2 and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
PubChem CID11283864
Molecular FormulaC30H34FNO2S2
Molecular Weight523.74 g/mol
Exact Mass523.20
IUPAC Name2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
SMILESCCSC(SCC)(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C30H34FNO2S2/c1-5-35-30(36-6-2,23-17-19-24(31)20-18-23)27(22-13-9-7-10-14-22)26(28(33)21(3)4)29(34)32-25-15-11-8-12-16-25/h7-21,26-27H,5-6H2,1-4H3,(H,32,34)
InChIKeyURGNPYNQCQHLPD-UHFFFAOYSA-N
XLogP7.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 134842070
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
CID 159416440
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
2-amino-2-(4-fluorophenyl)-N-phenylacetamide
CID 123261896
(2S)-2-(2-ethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 99131609
N-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)propanamide
CID 169302914
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
(2S)-2-anilino-N-(4-fluorophenyl)-2-phenylacetamide
CID 7830464
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione
CID 161098700

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The IUPAC name of 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CID 11283864) is 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide.
What is the SMILES notation for 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The canonical SMILES for 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide is CCSC(SCC)(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)C(C)C.
What is the InChIKey of 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The InChIKey is URGNPYNQCQHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO2S2/c1-5-35-30(36-6-2,23-17-19-24(31)20-18-23)27(22-13-9-7-10-14-22)26(28(33)21(3)4)29(34)32-25-15-11-8-12-16-25/h7-21,26-27H,5-6H2,1-4H3,(H,32,34).
What are the key properties of 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide has a molecular weight of 523.74 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 11283864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).