2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H23ClF3NO3 — CID 89423604

IUPAC2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C(=O)c2cc(N)cc(Cl)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23ClF3NO3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(28,29)30)9-18(10-17)24(32)19-11-21(27)13-22(31)12-19/h3-6,8-14,23H,7,31H2,1-2H3,(H,33,34)
InChIKeyVOAMJFBBJBZOCT-UHFFFAOYSA-N
MW489.92 g/mol
LogP7.05
Rot. Bonds7

About 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 89423604) has the molecular formula C26H23ClF3NO3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID89423604
Molecular FormulaC26H23ClF3NO3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C(=O)c2cc(N)cc(Cl)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23ClF3NO3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(28,29)30)9-18(10-17)24(32)19-11-21(27)13-22(31)12-19/h3-6,8-14,23H,7,31H2,1-2H3,(H,33,34)
InChIKeyVOAMJFBBJBZOCT-UHFFFAOYSA-N
XLogP7.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163515350
2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid
CID 89423606
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358
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-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 89423604) is 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(C(=O)c2cc(N)cc(Cl)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is VOAMJFBBJBZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO3/c1-14(2)7-23(25(33)34)17-8-16(15-3-5-20(6-4-15)26(28,29)30)9-18(10-17)24(32)19-11-21(27)13-22(31)12-19/h3-6,8-14,23H,7,31H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 489.92 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 89423604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).