(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid

C20H16F6N2O5 — CID 162723625

IUPAC(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid
SMILESC=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)O[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C20H16F6N2O5/c1-10(16(31)32-13(9-15(29)30)20(24,25)26)8-14-27-17(28-33-14)18(6-7-18)11-2-4-12(5-3-11)19(21,22)23/h2-5,13H,1,6-9H2,(H,29,30)/t13-/m1/s1
InChIKeyZIRUMFHVUPTYKN-CYBMUJFWSA-N
MW478.35 g/mol
LogP4.22
Rot. Bonds8

About (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid

(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid (PubChem CID 162723625) has the molecular formula C20H16F6N2O5 and a molecular weight of 478.35 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid
PubChem CID162723625
Molecular FormulaC20H16F6N2O5
Molecular Weight478.35 g/mol
Exact Mass478.10
IUPAC Name(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid
SMILESC=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)O[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C20H16F6N2O5/c1-10(16(31)32-13(9-15(29)30)20(24,25)26)8-14-27-17(28-33-14)18(6-7-18)11-2-4-12(5-3-11)19(21,22)23/h2-5,13H,1,6-9H2,(H,29,30)/t13-/m1/s1
InChIKeyZIRUMFHVUPTYKN-CYBMUJFWSA-N
XLogP4.22
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid (CID 162723625) is (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid is C=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)O[C@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid?
The InChIKey is ZIRUMFHVUPTYKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16F6N2O5/c1-10(16(31)32-13(9-15(29)30)20(24,25)26)8-14-27-17(28-33-14)18(6-7-18)11-2-4-12(5-3-11)19(21,22)23/h2-5,13H,1,6-9H2,(H,29,30)/t13-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid?
(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid has a molecular weight of 478.35 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid is sourced from PubChem (CID 162723625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).