3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

C27H22Cl2F3N3O3 — CID 134304212

IUPAC3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)n2cc3cc(-c4ccc(Cl)cc4Cl)ccc3n2)cc1
InChIInChI=1S/C27H22Cl2F3N3O3/c28-20-6-7-21(22(29)14-20)18-5-8-23-19(13-18)15-35(34-23)24(9-11-27(30,31)32)16-1-3-17(4-2-16)26(38)33-12-10-25(36)37/h1-8,13-15,24H,9-12H2,(H,33,38)(H,36,37)
InChIKeyANOQMLBHAYTPQH-UHFFFAOYSA-N
MW564.39 g/mol
LogP7.15
Rot. Bonds9

About 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (PubChem CID 134304212) has the molecular formula C27H22Cl2F3N3O3 and a molecular weight of 564.39 g/mol. Its IUPAC name is 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
PubChem CID134304212
Molecular FormulaC27H22Cl2F3N3O3
Molecular Weight564.39 g/mol
Exact Mass563.10
IUPAC Name3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)n2cc3cc(-c4ccc(Cl)cc4Cl)ccc3n2)cc1
InChIInChI=1S/C27H22Cl2F3N3O3/c28-20-6-7-21(22(29)14-20)18-5-8-23-19(13-18)15-35(34-23)24(9-11-27(30,31)32)16-1-3-17(4-2-16)26(38)33-12-10-25(36)37/h1-8,13-15,24H,9-12H2,(H,33,38)(H,36,37)
InChIKeyANOQMLBHAYTPQH-UHFFFAOYSA-N
XLogP7.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304099
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 163784875
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146240025
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11614281
5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
CID 158983908
3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53468464
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid
CID 141461813
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304173
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (CID 134304212) is 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)n2cc3cc(-c4ccc(Cl)cc4Cl)ccc3n2)cc1.
What is the InChIKey of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The InChIKey is ANOQMLBHAYTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O3/c28-20-6-7-21(22(29)14-20)18-5-8-23-19(13-18)15-35(34-23)24(9-11-27(30,31)32)16-1-3-17(4-2-16)26(38)33-12-10-25(36)37/h1-8,13-15,24H,9-12H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid has a molecular weight of 564.39 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).