1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C26H22F2N2O2 — CID 46107349

IUPAC1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(-c2ccc3oc(C4CCCN4C(=O)Cc4ccc(F)cc4)nc3c2)ccc1F
InChIInChI=1S/C26H22F2N2O2/c1-16-13-18(6-10-21(16)28)19-7-11-24-22(15-19)29-26(32-24)23-3-2-12-30(23)25(31)14-17-4-8-20(27)9-5-17/h4-11,13,15,23H,2-3,12,14H2,1H3
InChIKeyAVMYNVDPBSOPRR-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.99
Rot. Bonds4

About 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 46107349) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID46107349
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(-c2ccc3oc(C4CCCN4C(=O)Cc4ccc(F)cc4)nc3c2)ccc1F
InChIInChI=1S/C26H22F2N2O2/c1-16-13-18(6-10-21(16)28)19-7-11-24-22(15-19)29-26(32-24)23-3-2-12-30(23)25(31)14-17-4-8-20(27)9-5-17/h4-11,13,15,23H,2-3,12,14H2,1H3
InChIKeyAVMYNVDPBSOPRR-UHFFFAOYSA-N
XLogP5.99
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 46107349) is 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cc(-c2ccc3oc(C4CCCN4C(=O)Cc4ccc(F)cc4)nc3c2)ccc1F.
What is the InChIKey of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is AVMYNVDPBSOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-16-13-18(6-10-21(16)28)19-7-11-24-22(15-19)29-26(32-24)23-3-2-12-30(23)25(31)14-17-4-8-20(27)9-5-17/h4-11,13,15,23H,2-3,12,14H2,1H3.
What are the key properties of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 432.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 46107349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).