2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H18BrCl3F6N2O3 — CID 75202499

IUPAC2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H18BrCl3F6N2O3/c1-38-9-18(21(37)34-10-22(28,29)30)35-20(36)13-4-2-11(6-15(13)24)3-5-14(23(31,32)33)12-7-16(25)19(27)17(26)8-12/h2-8,14,18H,9-10H2,1H3,(H,34,37)(H,35,36)/b5-3+/t14?,18-/m1/s1
InChIKeyCPJFVMAEWRGKNT-NHFNKYQGSA-N
MW670.66 g/mol
LogP7.19
Rot. Bonds9

About 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 75202499) has the molecular formula C23H18BrCl3F6N2O3 and a molecular weight of 670.66 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID75202499
Molecular FormulaC23H18BrCl3F6N2O3
Molecular Weight670.66 g/mol
Exact Mass667.95
IUPAC Name2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H18BrCl3F6N2O3/c1-38-9-18(21(37)34-10-22(28,29)30)35-20(36)13-4-2-11(6-15(13)24)3-5-14(23(31,32)33)12-7-16(25)19(27)17(26)8-12/h2-8,14,18H,9-10H2,1H3,(H,34,37)(H,35,36)/b5-3+/t14?,18-/m1/s1
InChIKeyCPJFVMAEWRGKNT-NHFNKYQGSA-N
XLogP7.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 75202499) is 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is COC[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is CPJFVMAEWRGKNT-NHFNKYQGSA-N. The full InChI is InChI=1S/C23H18BrCl3F6N2O3/c1-38-9-18(21(37)34-10-22(28,29)30)35-20(36)13-4-2-11(6-15(13)24)3-5-14(23(31,32)33)12-7-16(25)19(27)17(26)8-12/h2-8,14,18H,9-10H2,1H3,(H,34,37)(H,35,36)/b5-3+/t14?,18-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 670.66 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 75202499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).