5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid

C28H29F3N2O4 — CID 159577993

IUPAC5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(c2ccc(C(=O)CCCC(=O)O)cc2)C2CCC2)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C28H29F3N2O4/c1-17-13-23(14-18(2)26(17)33-16-22(15-32-33)28(29,30)31)37-27(20-5-3-6-20)21-11-9-19(10-12-21)24(34)7-4-8-25(35)36/h9-16,20,27H,3-8H2,1-2H3,(H,35,36)
InChIKeyMIQNGBVBWCROSZ-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.87
Rot. Bonds10

About 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid

5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid (PubChem CID 159577993) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
PubChem CID159577993
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(c2ccc(C(=O)CCCC(=O)O)cc2)C2CCC2)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C28H29F3N2O4/c1-17-13-23(14-18(2)26(17)33-16-22(15-32-33)28(29,30)31)37-27(20-5-3-6-20)21-11-9-19(10-12-21)24(34)7-4-8-25(35)36/h9-16,20,27H,3-8H2,1-2H3,(H,35,36)
InChIKeyMIQNGBVBWCROSZ-UHFFFAOYSA-N
XLogP6.87
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid (CID 159577993) is 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid is Cc1cc(OC(c2ccc(C(=O)CCCC(=O)O)cc2)C2CCC2)cc(C)c1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid?
The InChIKey is MIQNGBVBWCROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-17-13-23(14-18(2)26(17)33-16-22(15-32-33)28(29,30)31)37-27(20-5-3-6-20)21-11-9-19(10-12-21)24(34)7-4-8-25(35)36/h9-16,20,27H,3-8H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid?
5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid has a molecular weight of 514.54 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159577993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).