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

C24H20BrCl2F6NO2 — CID 147345408

IUPAC4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)ccc1C(=O)N[C@H](C)CC(=O)CC(F)(F)F
InChIInChI=1S/C24H20BrCl2F6NO2/c1-12-7-14(3-5-17(12)22(36)34-13(2)8-16(35)11-23(28,29)30)4-6-18(24(31,32)33)15-9-19(26)21(25)20(27)10-15/h3-7,9-10,13,18H,8,11H2,1-2H3,(H,34,36)/b6-4+/t13-,18?/m1/s1
InChIKeyDEIIUTWZVAVFEN-CRBTUMLHSA-N
MW619.23 g/mol
LogP8.45
Rot. Bonds8

About 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide (PubChem CID 147345408) has the molecular formula C24H20BrCl2F6NO2 and a molecular weight of 619.23 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
PubChem CID147345408
Molecular FormulaC24H20BrCl2F6NO2
Molecular Weight619.23 g/mol
Exact Mass617.00
IUPAC Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)ccc1C(=O)N[C@H](C)CC(=O)CC(F)(F)F
InChIInChI=1S/C24H20BrCl2F6NO2/c1-12-7-14(3-5-17(12)22(36)34-13(2)8-16(35)11-23(28,29)30)4-6-18(24(31,32)33)15-9-19(26)21(25)20(27)10-15/h3-7,9-10,13,18H,8,11H2,1-2H3,(H,34,36)/b6-4+/t13-,18?/m1/s1
InChIKeyDEIIUTWZVAVFEN-CRBTUMLHSA-N
XLogP8.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.23
LogP ≤ 58.45
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-methyl-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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide (CID 147345408) is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-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-methyl-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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide is Cc1cc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)ccc1C(=O)N[C@H](C)CC(=O)CC(F)(F)F.
What is the InChIKey of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide?
The InChIKey is DEIIUTWZVAVFEN-CRBTUMLHSA-N. The full InChI is InChI=1S/C24H20BrCl2F6NO2/c1-12-7-14(3-5-17(12)22(36)34-13(2)8-16(35)11-23(28,29)30)4-6-18(24(31,32)33)15-9-19(26)21(25)20(27)10-15/h3-7,9-10,13,18H,8,11H2,1-2H3,(H,34,36)/b6-4+/t13-,18?/m1/s1.
What are the key properties of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide has a molecular weight of 619.23 g/mol, XLogP of 8.45, 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-methyl-N-[(2R)-6,6,6-trifluoro-4-oxohexan-2-yl]benzamide is sourced from PubChem (CID 147345408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).