2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H21Cl3F6N2OS — CID 90226697

IUPAC2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H21Cl3F6N2OS/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+
InChIKeyWGFWBEOEYDGVLD-FNORWQNLSA-N
MW605.86 g/mol
LogP8.30
Rot. Bonds7

About 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226697) has the molecular formula C24H21Cl3F6N2OS and a molecular weight of 605.86 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90226697
Molecular FormulaC24H21Cl3F6N2OS
Molecular Weight605.86 g/mol
Exact Mass604.03
IUPAC Name2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H21Cl3F6N2OS/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+
InChIKeyWGFWBEOEYDGVLD-FNORWQNLSA-N
XLogP8.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226697) is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)(C)C(=S)NCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is WGFWBEOEYDGVLD-FNORWQNLSA-N. The full InChI is InChI=1S/C24H21Cl3F6N2OS/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+.
What are the key properties of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 605.86 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).