(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C28H26F2N2O2 — CID 46107367

IUPAC(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1
InChIInChI=1S/C28H26F2N2O2/c1-28(2,3)19-9-6-17(7-10-19)27(33)32-14-4-5-24(32)26-31-23-15-18(8-13-25(23)34-26)21-12-11-20(29)16-22(21)30/h6-13,15-16,24H,4-5,14H2,1-3H3
InChIKeyTWJJNGXEOIACNE-UHFFFAOYSA-N
MW460.52 g/mol
LogP7.05
Rot. Bonds3

About (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 46107367) has the molecular formula C28H26F2N2O2 and a molecular weight of 460.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID46107367
Molecular FormulaC28H26F2N2O2
Molecular Weight460.52 g/mol
Exact Mass460.20
IUPAC Name(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1
InChIInChI=1S/C28H26F2N2O2/c1-28(2,3)19-9-6-17(7-10-19)27(33)32-14-4-5-24(32)26-31-23-15-18(8-13-25(23)34-26)21-12-11-20(29)16-22(21)30/h6-13,15-16,24H,4-5,14H2,1-3H3
InChIKeyTWJJNGXEOIACNE-UHFFFAOYSA-N
XLogP7.05
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 46107362
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93015559
(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015376
[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 93015552
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 93015551
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 93015604
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 46107367) is (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCC2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is TWJJNGXEOIACNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O2/c1-28(2,3)19-9-6-17(7-10-19)27(33)32-14-4-5-24(32)26-31-23-15-18(8-13-25(23)34-26)21-12-11-20(29)16-22(21)30/h6-13,15-16,24H,4-5,14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 460.52 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46107367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).