(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate

C28H27F3N2O5 — CID 87631993

IUPAC(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnc(C(=O)CCCC2CCN(Cc3cccc(-c4ccccc4)c3)CC2)o1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)27(36)38-26(35)24-17-32-25(37-24)23(34)11-5-6-19-12-14-33(15-13-19)18-20-7-4-10-22(16-20)21-8-2-1-3-9-21/h1-4,7-10,16-17,19H,5-6,11-15,18H2
InChIKeyOVEMGMUMUZACQY-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.85
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate

(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate (PubChem CID 87631993) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate
PubChem CID87631993
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnc(C(=O)CCCC2CCN(Cc3cccc(-c4ccccc4)c3)CC2)o1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)27(36)38-26(35)24-17-32-25(37-24)23(34)11-5-6-19-12-14-33(15-13-19)18-20-7-4-10-22(16-20)21-8-2-1-3-9-21/h1-4,7-10,16-17,19H,5-6,11-15,18H2
InChIKeyOVEMGMUMUZACQY-UHFFFAOYSA-N
XLogP5.85
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate (CID 87631993) is (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1cnc(C(=O)CCCC2CCN(Cc3cccc(-c4ccccc4)c3)CC2)o1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate?
The InChIKey is OVEMGMUMUZACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)27(36)38-26(35)24-17-32-25(37-24)23(34)11-5-6-19-12-14-33(15-13-19)18-20-7-4-10-22(16-20)21-8-2-1-3-9-21/h1-4,7-10,16-17,19H,5-6,11-15,18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate has a molecular weight of 528.53 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[4-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 87631993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).