4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one

C27H25F3N2O3 — CID 59096861

IUPAC4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one
SMILESCC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3/c1-19-24(31-25(35-19)22-8-4-3-5-9-22)14-17-34-23-12-10-21(11-13-23)18-26(20(2)33,27(28,29)30)32-15-6-7-16-32/h3-13,15-16H,14,17-18H2,1-2H3
InChIKeyMEHADWFYRHRLHK-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.16
Rot. Bonds9

About 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one

4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one (PubChem CID 59096861) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one
PubChem CID59096861
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one
SMILESCC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3/c1-19-24(31-25(35-19)22-8-4-3-5-9-22)14-17-34-23-12-10-21(11-13-23)18-26(20(2)33,27(28,29)30)32-15-6-7-16-32/h3-13,15-16H,14,17-18H2,1-2H3
InChIKeyMEHADWFYRHRLHK-UHFFFAOYSA-N
XLogP6.16
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
PD-0333941
CID 10134976
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(3-(benzyloxy)phenyl)-propane
CID 16735160
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-phenoxyphenyl)propane
CID 16735161
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-methoxyphenyl)heptane
CID 16735383
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-methoxyphenyl)heptane
CID 16736437
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-methoxyphenyl)heptane
CID 16736927
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 28
CID 44263416

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one (CID 59096861) is 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one is CC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(n1cccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one?
The InChIKey is MEHADWFYRHRLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-19-24(31-25(35-19)22-8-4-3-5-9-22)14-17-34-23-12-10-21(11-13-23)18-26(20(2)33,27(28,29)30)32-15-6-7-16-32/h3-13,15-16H,14,17-18H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one?
4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one has a molecular weight of 482.50 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one is sourced from PubChem (CID 59096861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).