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

C25H20F4N2O3 — CID 71223324

IUPAC2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C25H20F4N2O3/c1-13-19(24(34-30-13)14-2-3-14)9-15-8-16(25(27,28)29)4-6-18(15)21-11-31(12-23(32)33)22-7-5-17(26)10-20(21)22/h4-8,10-11,14H,2-3,9,12H2,1H3,(H,32,33)
InChIKeyPPESAFJMUNSOND-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.32
Rot. Bonds6

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

2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 71223324) has the molecular formula C25H20F4N2O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID71223324
Molecular FormulaC25H20F4N2O3
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C25H20F4N2O3/c1-13-19(24(34-30-13)14-2-3-14)9-15-8-16(25(27,28)29)4-6-18(15)21-11-31(12-23(32)33)22-7-5-17(26)10-20(21)22/h4-8,10-11,14H,2-3,9,12H2,1H3,(H,32,33)
InChIKeyPPESAFJMUNSOND-UHFFFAOYSA-N
XLogP6.32
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (CID 71223324) is 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is Cc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is PPESAFJMUNSOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3/c1-13-19(24(34-30-13)14-2-3-14)9-15-8-16(25(27,28)29)4-6-18(15)21-11-31(12-23(32)33)22-7-5-17(26)10-20(21)22/h4-8,10-11,14H,2-3,9,12H2,1H3,(H,32,33).
What are the key properties of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 472.44 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 71223324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).