[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium

C21H19Cl2F6N2O2S+ — CID 148741495

IUPAC[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium
SMILES[H]/N=C(/C[C@]([OH2+])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C21H18Cl2F6N2O2S/c1-11-4-12(2-3-17(11)34-9-18(32)31-10-20(24,25)26)16(30)8-19(33,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7,30,33H,8-10H2,1H3,(H,31,32)/p+1/b30-16-/t19-/m0/s1
InChIKeyOCXVXFNGGUWTPG-CLSXKXNXSA-O
MW548.36 g/mol
LogP6.01
Rot. Bonds8

About [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium

[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium (PubChem CID 148741495) has the molecular formula C21H19Cl2F6N2O2S+ and a molecular weight of 548.36 g/mol. Its IUPAC name is [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium.

Molecular Properties

Compound Name[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium
PubChem CID148741495
Molecular FormulaC21H19Cl2F6N2O2S+
Molecular Weight548.36 g/mol
Exact Mass547.04
IUPAC Name[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium
SMILES[H]/N=C(/C[C@]([OH2+])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C21H18Cl2F6N2O2S/c1-11-4-12(2-3-17(11)34-9-18(32)31-10-20(24,25)26)16(30)8-19(33,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7,30,33H,8-10H2,1H3,(H,31,32)/p+1/b30-16-/t19-/m0/s1
InChIKeyOCXVXFNGGUWTPG-CLSXKXNXSA-O
XLogP6.01
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71470636
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 123769444
2-(4-amino-2-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 43305339
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55849078
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785441
2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 140638811
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648
2-(2-aminophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 43249189
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 113462669
4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159265661
2-(4-amino-3-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 79149534
4-[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 2616464

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium?
The IUPAC name of [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium (CID 148741495) is [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium.
What is the SMILES notation for [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium?
The canonical SMILES for [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium is [H]/N=C(/C[C@]([OH2+])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1.
What is the InChIKey of [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium?
The InChIKey is OCXVXFNGGUWTPG-CLSXKXNXSA-O. The full InChI is InChI=1S/C21H18Cl2F6N2O2S/c1-11-4-12(2-3-17(11)34-9-18(32)31-10-20(24,25)26)16(30)8-19(33,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7,30,33H,8-10H2,1H3,(H,31,32)/p+1/b30-16-/t19-/m0/s1.
What are the key properties of [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium?
[(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium has a molecular weight of 548.36 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoro-4-imino-4-[3-methyl-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylphenyl]butan-2-yl]oxidanium is sourced from PubChem (CID 148741495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).