[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

C20H14ClF3N2O3 — CID 170355011

IUPAC[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cc(F)c(F)c(O)c2F)on1)N1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H14ClF3N2O3/c21-12-3-1-10(2-4-12)11-5-6-26(9-11)20(28)15-8-16(29-25-15)13-7-14(22)18(24)19(27)17(13)23/h1-4,7-8,11,27H,5-6,9H2
InChIKeyVOHYGFGPMMXBNT-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.75
Rot. Bonds3

About [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 170355011) has the molecular formula C20H14ClF3N2O3 and a molecular weight of 422.79 g/mol. Its IUPAC name is [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID170355011
Molecular FormulaC20H14ClF3N2O3
Molecular Weight422.79 g/mol
Exact Mass422.06
IUPAC Name[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cc(F)c(F)c(O)c2F)on1)N1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H14ClF3N2O3/c21-12-3-1-10(2-4-12)11-5-6-26(9-11)20(28)15-8-16(29-25-15)13-7-14(22)18(24)19(27)17(13)23/h1-4,7-8,11,27H,5-6,9H2
InChIKeyVOHYGFGPMMXBNT-UHFFFAOYSA-N
XLogP4.75
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (CID 170355011) is [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2cc(F)c(F)c(O)c2F)on1)N1CCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is VOHYGFGPMMXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3/c21-12-3-1-10(2-4-12)11-5-6-26(9-11)20(28)15-8-16(29-25-15)13-7-14(22)18(24)19(27)17(13)23/h1-4,7-8,11,27H,5-6,9H2.
What are the key properties of [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 422.79 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 170355011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).