5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid

C29H26ClF3N2O3 — CID 158983908

IUPAC5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc2c(cnn2C(CCC(F)(F)F)c2ccc(C(=O)CCCC(=O)O)cc2)c1
InChIInChI=1S/C29H26ClF3N2O3/c1-18-15-23(30)10-11-24(18)21-9-12-25-22(16-21)17-34-35(25)26(13-14-29(31,32)33)19-5-7-20(8-6-19)27(36)3-2-4-28(37)38/h5-12,15-17,26H,2-4,13-14H2,1H3,(H,37,38)
InChIKeyJPIHUIPHKPSQGK-UHFFFAOYSA-N
MW542.99 g/mol
LogP8.03
Rot. Bonds10

About 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid (PubChem CID 158983908) has the molecular formula C29H26ClF3N2O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
PubChem CID158983908
Molecular FormulaC29H26ClF3N2O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Name5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc2c(cnn2C(CCC(F)(F)F)c2ccc(C(=O)CCCC(=O)O)cc2)c1
InChIInChI=1S/C29H26ClF3N2O3/c1-18-15-23(30)10-11-24(18)21-9-12-25-22(16-21)17-34-35(25)26(13-14-29(31,32)33)19-5-7-20(8-6-19)27(36)3-2-4-28(37)38/h5-12,15-17,26H,2-4,13-14H2,1H3,(H,37,38)
InChIKeyJPIHUIPHKPSQGK-UHFFFAOYSA-N
XLogP8.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
CID 162236602
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 152797705
5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 157188096
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 134304212
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
CID 58279712
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
3-[[4-[1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 163784875
ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
CID 152794796

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid (CID 158983908) is 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid is Cc1cc(Cl)ccc1-c1ccc2c(cnn2C(CCC(F)(F)F)c2ccc(C(=O)CCCC(=O)O)cc2)c1.
What is the InChIKey of 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The InChIKey is JPIHUIPHKPSQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O3/c1-18-15-23(30)10-11-24(18)21-9-12-25-22(16-21)17-34-35(25)26(13-14-29(31,32)33)19-5-7-20(8-6-19)27(36)3-2-4-28(37)38/h5-12,15-17,26H,2-4,13-14H2,1H3,(H,37,38).
What are the key properties of 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 542.99 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158983908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).