2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

C23H18F4N2O3 — CID 118715188

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1noc(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C23H18F4N2O3/c1-12-18(13(2)32-28-12)8-14-7-15(23(25,26)27)3-5-17(14)20-10-29(11-22(30)31)21-6-4-16(24)9-19(20)21/h3-7,9-10H,8,11H2,1-2H3,(H,30,31)
InChIKeyVUBZCRNUBWSKIT-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.75
Rot. Bonds5

About 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 118715188) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID118715188
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1noc(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C23H18F4N2O3/c1-12-18(13(2)32-28-12)8-14-7-15(23(25,26)27)3-5-17(14)20-10-29(11-22(30)31)21-6-4-16(24)9-19(20)21/h3-7,9-10H,8,11H2,1-2H3,(H,30,31)
InChIKeyVUBZCRNUBWSKIT-UHFFFAOYSA-N
XLogP5.75
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (CID 118715188) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is Cc1noc(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is VUBZCRNUBWSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-12-18(13(2)32-28-12)8-14-7-15(23(25,26)27)3-5-17(14)20-10-29(11-22(30)31)21-6-4-16(24)9-19(20)21/h3-7,9-10H,8,11H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 446.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 118715188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).