5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid

C25H23F3N2O4 — CID 11351927

IUPAC5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2CCCCC(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-16-21(29-24(34-16)17-5-7-19(8-6-17)25(26,27)28)15-33-20-9-10-22-18(14-20)11-13-30(22)12-3-2-4-23(31)32/h5-11,13-14H,2-4,12,15H2,1H3,(H,31,32)
InChIKeyGXENQEISPXOITR-UHFFFAOYSA-N
MW472.46 g/mol
LogP6.46
Rot. Bonds9

About 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid

5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid (PubChem CID 11351927) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid
PubChem CID11351927
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2CCCCC(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-16-21(29-24(34-16)17-5-7-19(8-6-17)25(26,27)28)15-33-20-9-10-22-18(14-20)11-13-30(22)12-3-2-4-23(31)32/h5-11,13-14H,2-4,12,15H2,1H3,(H,31,32)
InChIKeyGXENQEISPXOITR-UHFFFAOYSA-N
XLogP6.46
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid (CID 11351927) is 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(ccn2CCCCC(=O)O)c1.
What is the InChIKey of 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid?
The InChIKey is GXENQEISPXOITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-16-21(29-24(34-16)17-5-7-19(8-6-17)25(26,27)28)15-33-20-9-10-22-18(14-20)11-13-30(22)12-3-2-4-23(31)32/h5-11,13-14H,2-4,12,15H2,1H3,(H,31,32).
What are the key properties of 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid?
5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid has a molecular weight of 472.46 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]pentanoic acid is sourced from PubChem (CID 11351927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).