2-iodo-N-[(2R)-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

C22H16Cl3F6IN2O2 — CID 75202476

IUPAC2-iodo-N-[(2R)-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
SMILESC[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H16Cl3F6IN2O2/c1-10(19(35)33-9-21(26,27)28)34-20(36)13-4-2-11(6-17(13)32)3-5-14(22(29,30)31)12-7-15(23)18(25)16(24)8-12/h2-8,10,14H,9H2,1H3,(H,33,35)(H,34,36)/b5-3+/t10-,14?/m1/s1
InChIKeySHFFYNFOMGQNFN-WDOHISNLSA-N
MW687.63 g/mol
LogP7.41
Rot. Bonds7

About 2-iodo-N-[(2R)-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-iodo-N-[(2R)-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 75202476) has the molecular formula C22H16Cl3F6IN2O2 and a molecular weight of 687.63 g/mol. Its IUPAC name is 2-iodo-N-[(2R)-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-iodo-N-[(2R)-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 CID75202476
Molecular FormulaC22H16Cl3F6IN2O2
Molecular Weight687.63 g/mol
Exact Mass685.92
IUPAC Name2-iodo-N-[(2R)-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
SMILESC[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H16Cl3F6IN2O2/c1-10(19(35)33-9-21(26,27)28)34-20(36)13-4-2-11(6-17(13)32)3-5-14(22(29,30)31)12-7-15(23)18(25)16(24)8-12/h2-8,10,14H,9H2,1H3,(H,33,35)(H,34,36)/b5-3+/t10-,14?/m1/s1
InChIKeySHFFYNFOMGQNFN-WDOHISNLSA-N
XLogP7.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.63
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(2R)-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-iodo-N-[(2R)-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 75202476) is 2-iodo-N-[(2R)-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-iodo-N-[(2R)-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-iodo-N-[(2R)-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 C[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-iodo-N-[(2R)-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 SHFFYNFOMGQNFN-WDOHISNLSA-N. The full InChI is InChI=1S/C22H16Cl3F6IN2O2/c1-10(19(35)33-9-21(26,27)28)34-20(36)13-4-2-11(6-17(13)32)3-5-14(22(29,30)31)12-7-15(23)18(25)16(24)8-12/h2-8,10,14H,9H2,1H3,(H,33,35)(H,34,36)/b5-3+/t10-,14?/m1/s1.
What are the key properties of 2-iodo-N-[(2R)-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-iodo-N-[(2R)-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 687.63 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(2R)-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 75202476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).