4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide

C25H22BrCl2F6NO2 — CID 147802211

IUPAC4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-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)CCC(F)(F)F
InChIInChI=1S/C25H22BrCl2F6NO2/c1-13-9-15(4-6-19(25(32,33)34)16-11-20(27)22(26)21(28)12-16)3-5-18(13)23(37)35-14(2)10-17(36)7-8-24(29,30)31/h3-6,9,11-12,14,19H,7-8,10H2,1-2H3,(H,35,37)/b6-4+/t14-,19?/m1/s1
InChIKeyHLSRCSSLAFYMST-QBTJZLGESA-N
MW633.25 g/mol
LogP8.84
Rot. Bonds9

About 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide

4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide (PubChem CID 147802211) has the molecular formula C25H22BrCl2F6NO2 and a molecular weight of 633.25 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
PubChem CID147802211
Molecular FormulaC25H22BrCl2F6NO2
Molecular Weight633.25 g/mol
Exact Mass631.01
IUPAC Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-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)CCC(F)(F)F
InChIInChI=1S/C25H22BrCl2F6NO2/c1-13-9-15(4-6-19(25(32,33)34)16-11-20(27)22(26)21(28)12-16)3-5-18(13)23(37)35-14(2)10-17(36)7-8-24(29,30)31/h3-6,9,11-12,14,19H,7-8,10H2,1-2H3,(H,35,37)/b6-4+/t14-,19?/m1/s1
InChIKeyHLSRCSSLAFYMST-QBTJZLGESA-N
XLogP8.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.25
LogP ≤ 58.84
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)-7,7,7-trifluoro-4-oxoheptan-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)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide (CID 147802211) is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-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)-7,7,7-trifluoro-4-oxoheptan-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)-7,7,7-trifluoro-4-oxoheptan-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)CCC(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)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
The InChIKey is HLSRCSSLAFYMST-QBTJZLGESA-N. The full InChI is InChI=1S/C25H22BrCl2F6NO2/c1-13-9-15(4-6-19(25(32,33)34)16-11-20(27)22(26)21(28)12-16)3-5-18(13)23(37)35-14(2)10-17(36)7-8-24(29,30)31/h3-6,9,11-12,14,19H,7-8,10H2,1-2H3,(H,35,37)/b6-4+/t14-,19?/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)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide has a molecular weight of 633.25 g/mol, XLogP of 8.84, 9 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)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide is sourced from PubChem (CID 147802211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).