4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

C24H16BrF13N2O2 — CID 130236948

IUPAC4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H16BrF13N2O2/c1-10(19(41)39-9-21(27,28)29)40-20(42)13-4-2-12(6-16(13)24(36,37)38)18(26)8-15(23(33,34)35)11-3-5-14(17(25)7-11)22(30,31)32/h2-8,10,15H,9H2,1H3,(H,39,41)(H,40,42)/b18-8-/t10-,15?/m1/s1
InChIKeyGDSPEOCLAMULNM-IRSKATQBSA-N
MW691.28 g/mol
LogP7.94
Rot. Bonds7

About 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236948) has the molecular formula C24H16BrF13N2O2 and a molecular weight of 691.28 g/mol. Its IUPAC name is 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236948
Molecular FormulaC24H16BrF13N2O2
Molecular Weight691.28 g/mol
Exact Mass690.02
IUPAC Name4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H16BrF13N2O2/c1-10(19(41)39-9-21(27,28)29)40-20(42)13-4-2-12(6-16(13)24(36,37)38)18(26)8-15(23(33,34)35)11-3-5-14(17(25)7-11)22(30,31)32/h2-8,10,15H,9H2,1H3,(H,39,41)(H,40,42)/b18-8-/t10-,15?/m1/s1
InChIKeyGDSPEOCLAMULNM-IRSKATQBSA-N
XLogP7.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.28
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236948) is 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is GDSPEOCLAMULNM-IRSKATQBSA-N. The full InChI is InChI=1S/C24H16BrF13N2O2/c1-10(19(41)39-9-21(27,28)29)40-20(42)13-4-2-12(6-16(13)24(36,37)38)18(26)8-15(23(33,34)35)11-3-5-14(17(25)7-11)22(30,31)32/h2-8,10,15H,9H2,1H3,(H,39,41)(H,40,42)/b18-8-/t10-,15?/m1/s1.
What are the key properties of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 691.28 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).