[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium

C26H24F5O2+ — CID 163451143

IUPAC[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])c1cc(Cc2ccc(F)cc2F)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F5O2/c1-15(2)9-23(25(32)33)20-12-16(10-18-5-8-22(27)14-24(18)28)11-19(13-20)17-3-6-21(7-4-17)26(29,30)31/h3-8,11-15,23H,9-10H2,1-2H3,(H,32,33)/p+1
InChIKeyBGSHELHQVPTUCL-UHFFFAOYSA-O
MW463.47 g/mol
LogP6.62
Rot. Bonds7

About [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium

[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium (PubChem CID 163451143) has the molecular formula C26H24F5O2+ and a molecular weight of 463.47 g/mol. Its IUPAC name is [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium.

Molecular Properties

Compound Name[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
PubChem CID163451143
Molecular FormulaC26H24F5O2+
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])c1cc(Cc2ccc(F)cc2F)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F5O2/c1-15(2)9-23(25(32)33)20-12-16(10-18-5-8-22(27)14-24(18)28)11-19(13-20)17-3-6-21(7-4-17)26(29,30)31/h3-8,11-15,23H,9-10H2,1-2H3,(H,32,33)/p+1
InChIKeyBGSHELHQVPTUCL-UHFFFAOYSA-O
XLogP6.62
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163515350
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281
5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
CID 59004784
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266596
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
(3R)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 158391203
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
CID 45101330

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The IUPAC name of [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium (CID 163451143) is [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium.
What is the SMILES notation for [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The canonical SMILES for [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium is CC(C)CC(C(=O)[OH2+])c1cc(Cc2ccc(F)cc2F)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
The InChIKey is BGSHELHQVPTUCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F5O2/c1-15(2)9-23(25(32)33)20-12-16(10-18-5-8-22(27)14-24(18)28)11-19(13-20)17-3-6-21(7-4-17)26(29,30)31/h3-8,11-15,23H,9-10H2,1-2H3,(H,32,33)/p+1.
What are the key properties of [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium?
[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium has a molecular weight of 463.47 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium is sourced from PubChem (CID 163451143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).