5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid

C30H28ClF3N2O3 — CID 157188096

IUPAC5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(c1ccc(C(=O)CCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C30H28ClF3N2O3/c1-18(2)16-26(20-6-8-21(9-7-20)27(37)4-3-5-28(38)39)36-25-15-14-23(29(31)24(25)17-35-36)19-10-12-22(13-11-19)30(32,33)34/h6-15,17-18,26H,3-5,16H2,1-2H3,(H,38,39)
InChIKeyAPJCTPXYLAVKJT-UHFFFAOYSA-N
MW557.01 g/mol
LogP8.45
Rot. Bonds10

About 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid (PubChem CID 157188096) has the molecular formula C30H28ClF3N2O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
PubChem CID157188096
Molecular FormulaC30H28ClF3N2O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Name5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(c1ccc(C(=O)CCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C30H28ClF3N2O3/c1-18(2)16-26(20-6-8-21(9-7-20)27(37)4-3-5-28(38)39)36-25-15-14-23(29(31)24(25)17-35-36)19-10-12-22(13-11-19)30(32,33)34/h6-15,17-18,26H,3-5,16H2,1-2H3,(H,38,39)
InChIKeyAPJCTPXYLAVKJT-UHFFFAOYSA-N
XLogP8.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid (CID 157188096) is 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid is CC(C)CC(c1ccc(C(=O)CCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The InChIKey is APJCTPXYLAVKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O3/c1-18(2)16-26(20-6-8-21(9-7-20)27(37)4-3-5-28(38)39)36-25-15-14-23(29(31)24(25)17-35-36)19-10-12-22(13-11-19)30(32,33)34/h6-15,17-18,26H,3-5,16H2,1-2H3,(H,38,39).
What are the key properties of 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 557.01 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 157188096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).