[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium

C24H29F6N2O4S+ — CID 142162781

IUPAC[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
SMILES[H]/N=C(/c1cc(CCC)c(C(C(=O)NS(O)(O)CC(F)(F)F)c2ccccc2)c(CCC)c1[OH2+])C(F)(F)F
InChIInChI=1S/C24H28F6N2O4S/c1-3-8-15-12-17(21(31)24(28,29)30)20(33)16(9-4-2)18(15)19(14-10-6-5-7-11-14)22(34)32-37(35,36)13-23(25,26)27/h5-7,10-12,19,31,33,35-36H,3-4,8-9,13H2,1-2H3,(H,32,34)/p+1/b31-21-
InChIKeyXQCGQVCSWVCOMW-YQYKVWLJSA-O
MW555.56 g/mol
LogP6.44
Rot. Bonds10

About [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium

[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium (PubChem CID 142162781) has the molecular formula C24H29F6N2O4S+ and a molecular weight of 555.56 g/mol. Its IUPAC name is [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium.

Molecular Properties

Compound Name[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
PubChem CID142162781
Molecular FormulaC24H29F6N2O4S+
Molecular Weight555.56 g/mol
Exact Mass555.17
IUPAC Name[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
SMILES[H]/N=C(/c1cc(CCC)c(C(C(=O)NS(O)(O)CC(F)(F)F)c2ccccc2)c(CCC)c1[OH2+])C(F)(F)F
InChIInChI=1S/C24H28F6N2O4S/c1-3-8-15-12-17(21(31)24(28,29)30)20(33)16(9-4-2)18(15)19(14-10-6-5-7-11-14)22(34)32-37(35,36)13-23(25,26)27/h5-7,10-12,19,31,33,35-36H,3-4,8-9,13H2,1-2H3,(H,32,34)/p+1/b31-21-
InChIKeyXQCGQVCSWVCOMW-YQYKVWLJSA-O
XLogP6.44
TPSA116.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium 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

[3-[2-Carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
CID 142162830
5-[2-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methylphenyl]-1,2-thiazolidin-3-one
CID 178795940
N-[dihydroxy(2,2,2-trifluoroethyl)-lambda4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide
CID 142162782
1-(4-Ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide
CID 142162831

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The IUPAC name of [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium (CID 142162781) is [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium.
What is the SMILES notation for [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The canonical SMILES for [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium is [H]/N=C(/c1cc(CCC)c(C(C(=O)NS(O)(O)CC(F)(F)F)c2ccccc2)c(CCC)c1[OH2+])C(F)(F)F.
What is the InChIKey of [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The InChIKey is XQCGQVCSWVCOMW-YQYKVWLJSA-O. The full InChI is InChI=1S/C24H28F6N2O4S/c1-3-8-15-12-17(21(31)24(28,29)30)20(33)16(9-4-2)18(15)19(14-10-6-5-7-11-14)22(34)32-37(35,36)13-23(25,26)27/h5-7,10-12,19,31,33,35-36H,3-4,8-9,13H2,1-2H3,(H,32,34)/p+1/b31-21-.
What are the key properties of [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
[3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium has a molecular weight of 555.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium is sourced from PubChem (CID 142162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).