4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide

C24H17BrCl2F9NO2 — CID 159715076

IUPAC4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
SMILESC[C@H](CC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17BrCl2F9NO2/c1-11(6-14(38)10-22(28,29)30)37-21(39)15-4-2-12(7-17(15)24(34,35)36)3-5-16(23(31,32)33)13-8-18(26)20(25)19(27)9-13/h2-5,7-9,11,16H,6,10H2,1H3,(H,37,39)/b5-3+/t11-,16?/m1/s1
InChIKeyMZIBGAQQDRDELH-GFGJJTIJSA-N
MW673.20 g/mol
LogP9.16
Rot. Bonds8

About 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide

4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide (PubChem CID 159715076) has the molecular formula C24H17BrCl2F9NO2 and a molecular weight of 673.20 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
PubChem CID159715076
Molecular FormulaC24H17BrCl2F9NO2
Molecular Weight673.20 g/mol
Exact Mass670.97
IUPAC Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
SMILESC[C@H](CC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17BrCl2F9NO2/c1-11(6-14(38)10-22(28,29)30)37-21(39)15-4-2-12(7-17(15)24(34,35)36)3-5-16(23(31,32)33)13-8-18(26)20(25)19(27)9-13/h2-5,7-9,11,16H,6,10H2,1H3,(H,37,39)/b5-3+/t11-,16?/m1/s1
InChIKeyMZIBGAQQDRDELH-GFGJJTIJSA-N
XLogP9.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.20
LogP ≤ 59.16
H-Bond Donors ≤ 51
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 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide?
The IUPAC name of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide (CID 159715076) is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide is C[C@H](CC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide?
The InChIKey is MZIBGAQQDRDELH-GFGJJTIJSA-N. The full InChI is InChI=1S/C24H17BrCl2F9NO2/c1-11(6-14(38)10-22(28,29)30)37-21(39)15-4-2-12(7-17(15)24(34,35)36)3-5-16(23(31,32)33)13-8-18(26)20(25)19(27)9-13/h2-5,7-9,11,16H,6,10H2,1H3,(H,37,39)/b5-3+/t11-,16?/m1/s1.
What are the key properties of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide?
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide has a molecular weight of 673.20 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide is sourced from PubChem (CID 159715076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).