[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

C26H27FN2O2 — CID 156814396

IUPAC[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1cc(C)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C26H27FN2O2/c1-3-18-12-17(2)4-7-23(18)19-5-8-24(21(13-19)16-30)20-10-11-29(15-20)26(31)25-9-6-22(27)14-28-25/h4-9,12-14,20,30H,3,10-11,15-16H2,1-2H3
InChIKeyIQPCQZQTQSTFNN-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.88
Rot. Bonds5

About [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814396) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814396
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1cc(C)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C26H27FN2O2/c1-3-18-12-17(2)4-7-23(18)19-5-8-24(21(13-19)16-30)20-10-11-29(15-20)26(31)25-9-6-22(27)14-28-25/h4-9,12-14,20,30H,3,10-11,15-16H2,1-2H3
InChIKeyIQPCQZQTQSTFNN-UHFFFAOYSA-N
XLogP4.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814396) is [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is CCc1cc(C)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is IQPCQZQTQSTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-3-18-12-17(2)4-7-23(18)19-5-8-24(21(13-19)16-30)20-10-11-29(15-20)26(31)25-9-6-22(27)14-28-25/h4-9,12-14,20,30H,3,10-11,15-16H2,1-2H3.
What are the key properties of [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 418.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-ethyl-4-methylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).