[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone

C23H19F5N2O3 — CID 146230060

IUPAC[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)F)cc3)on2)cc1
InChIInChI=1S/C23H19F5N2O3/c1-32-17-10-6-14(7-11-17)19-3-2-12-30(19)21(31)18-13-20(33-29-18)15-4-8-16(9-5-15)22(24,25)23(26,27)28/h4-11,13,19H,2-3,12H2,1H3
InChIKeyJDTOQLXUJOZGOV-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.98
Rot. Bonds5

About [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone

[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone (PubChem CID 146230060) has the molecular formula C23H19F5N2O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone
PubChem CID146230060
Molecular FormulaC23H19F5N2O3
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)F)cc3)on2)cc1
InChIInChI=1S/C23H19F5N2O3/c1-32-17-10-6-14(7-11-17)19-3-2-12-30(19)21(31)18-13-20(33-29-18)15-4-8-16(9-5-15)22(24,25)23(26,27)28/h4-11,13,19H,2-3,12H2,1H3
InChIKeyJDTOQLXUJOZGOV-UHFFFAOYSA-N
XLogP5.98
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 51855646
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856197
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893460
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51855884
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 94080690
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[2-(4-fluorophenyl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70770427
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856580
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856579
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 50747341
[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 92893531

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone (CID 146230060) is [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)F)cc3)on2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is JDTOQLXUJOZGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N2O3/c1-32-17-10-6-14(7-11-17)19-3-2-12-30(19)21(31)18-13-20(33-29-18)15-4-8-16(9-5-15)22(24,25)23(26,27)28/h4-11,13,19H,2-3,12H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone?
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 466.41 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)pyrrolidin-1-yl]-[5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 146230060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).