N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H18Cl3F9N2O2 — CID 86722597

IUPACN-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(C)(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C24H18Cl3F9N2O2/c1-21(2,38-20(40)24(34,35)36)10-37-19(39)13-5-3-11(7-15(13)23(31,32)33)4-6-14(22(28,29)30)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,39)(H,38,40)/b6-4+
InChIKeyCHVKNSMWFWIHSW-GQCTYLIASA-N
MW643.76 g/mol
LogP8.21
Rot. Bonds7

About N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86722597) has the molecular formula C24H18Cl3F9N2O2 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86722597
Molecular FormulaC24H18Cl3F9N2O2
Molecular Weight643.76 g/mol
Exact Mass642.03
IUPAC NameN-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(C)(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C24H18Cl3F9N2O2/c1-21(2,38-20(40)24(34,35)36)10-37-19(39)13-5-3-11(7-15(13)23(31,32)33)4-6-14(22(28,29)30)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,39)(H,38,40)/b6-4+
InChIKeyCHVKNSMWFWIHSW-GQCTYLIASA-N
XLogP8.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86722597) is N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-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-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(C)(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is CHVKNSMWFWIHSW-GQCTYLIASA-N. The full InChI is InChI=1S/C24H18Cl3F9N2O2/c1-21(2,38-20(40)24(34,35)36)10-37-19(39)13-5-3-11(7-15(13)23(31,32)33)4-6-14(22(28,29)30)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,37,39)(H,38,40)/b6-4+.
What are the key properties of N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 643.76 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86722597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).