3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid

C26H31ClF3NO3 — CID 77139544

IUPAC3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
SMILESCC(C)c1ccc(C(C(=O)Nc2cc(C(CC(=O)O)C(C)C)ccc2Cl)C(C)C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO3/c1-14(2)17-6-8-18(9-7-17)24(16(5)26(28,29)30)25(34)31-22-12-19(10-11-21(22)27)20(15(3)4)13-23(32)33/h6-12,14-16,20,24H,13H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQLQGKGOQPDILOA-UHFFFAOYSA-N
MW497.99 g/mol
LogP7.60
Rot. Bonds9

About 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid

3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid (PubChem CID 77139544) has the molecular formula C26H31ClF3NO3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
PubChem CID77139544
Molecular FormulaC26H31ClF3NO3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
SMILESCC(C)c1ccc(C(C(=O)Nc2cc(C(CC(=O)O)C(C)C)ccc2Cl)C(C)C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO3/c1-14(2)17-6-8-18(9-7-17)24(16(5)26(28,29)30)25(34)31-22-12-19(10-11-21(22)27)20(15(3)4)13-23(32)33/h6-12,14-16,20,24H,13H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQLQGKGOQPDILOA-UHFFFAOYSA-N
XLogP7.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148302
2-[3-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148305
3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylidenepropanoic acid
CID 142599839
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid?
The IUPAC name of 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid (CID 77139544) is 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid is CC(C)c1ccc(C(C(=O)Nc2cc(C(CC(=O)O)C(C)C)ccc2Cl)C(C)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid?
The InChIKey is QLQGKGOQPDILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3NO3/c1-14(2)17-6-8-18(9-7-17)24(16(5)26(28,29)30)25(34)31-22-12-19(10-11-21(22)27)20(15(3)4)13-23(32)33/h6-12,14-16,20,24H,13H2,1-5H3,(H,31,34)(H,32,33).
What are the key properties of 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid?
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid has a molecular weight of 497.99 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 77139544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).