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

C24H18Cl3F9N2OS — CID 90226700

IUPACN-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H18Cl3F9N2OS/c1-21(2,20(40)37-10-22(28,29)30)38-19(39)13-5-3-11(7-15(13)24(34,35)36)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,40)(H,38,39)/b6-4+
InChIKeyCJTPLYCAKDVSPL-GQCTYLIASA-N
MW659.83 g/mol
LogP9.01
Rot. Bonds7

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

N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226700) has the molecular formula C24H18Cl3F9N2OS and a molecular weight of 659.83 g/mol. Its IUPAC name is N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90226700
Molecular FormulaC24H18Cl3F9N2OS
Molecular Weight659.83 g/mol
Exact Mass658.01
IUPAC NameN-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H18Cl3F9N2OS/c1-21(2,20(40)37-10-22(28,29)30)38-19(39)13-5-3-11(7-15(13)24(34,35)36)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,40)(H,38,39)/b6-4+
InChIKeyCJTPLYCAKDVSPL-GQCTYLIASA-N
XLogP9.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 59.01
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'}

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Related Compounds

3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
N-[(3-chlorophenyl)-[1-(dimethylamino)cyclopentyl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 11620175
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 18703401
N-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 22177260
N-[(2R)-4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567251
N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567596
N-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567597
N-[2-(3,4-dichlorophenyl)-4-[2-(1-methylpyrrolidin-2-yl)ethylamino]butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567603
N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567611
N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567612
N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567616
N-[2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567620

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226700) is N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=S)NCC(F)(F)F.
What is the InChIKey of N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is CJTPLYCAKDVSPL-GQCTYLIASA-N. The full InChI is InChI=1S/C24H18Cl3F9N2OS/c1-21(2,20(40)37-10-22(28,29)30)38-19(39)13-5-3-11(7-15(13)24(34,35)36)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,40)(H,38,39)/b6-4+.
What are the key properties of N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 659.83 g/mol, XLogP of 9.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).