2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

C24H23BrF6N2O2 — CID 134217776

IUPAC2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(C(/C=C\c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2O2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5-
InChIKeyULQNTFUARAPBOM-ALCCZGGFSA-N
MW565.35 g/mol
LogP6.14
Rot. Bonds7

About 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (PubChem CID 134217776) has the molecular formula C24H23BrF6N2O2 and a molecular weight of 565.35 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
PubChem CID134217776
Molecular FormulaC24H23BrF6N2O2
Molecular Weight565.35 g/mol
Exact Mass564.08
IUPAC Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(C(/C=C\c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2O2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5-
InChIKeyULQNTFUARAPBOM-ALCCZGGFSA-N
XLogP6.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.35
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (CID 134217776) is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is Cc1cc(C(/C=C\c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The InChIKey is ULQNTFUARAPBOM-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H23BrF6N2O2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5-.
What are the key properties of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide has a molecular weight of 565.35 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134217776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).