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

C25H25FN2O2 — CID 156814563

IUPAC[3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H25FN2O2/c1-2-17-5-3-4-6-22(17)18-7-9-23(20(13-18)16-29)19-11-12-28(15-19)25(30)24-10-8-21(26)14-27-24/h3-10,13-14,19,29H,2,11-12,15-16H2,1H3
InChIKeyMPKCHICURLPROS-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.57
Rot. Bonds5

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

[3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814563) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814563
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name[3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H25FN2O2/c1-2-17-5-3-4-6-22(17)18-7-9-23(20(13-18)16-29)19-11-12-28(15-19)25(30)24-10-8-21(26)14-27-24/h3-10,13-14,19,29H,2,11-12,15-16H2,1H3
InChIKeyMPKCHICURLPROS-UHFFFAOYSA-N
XLogP4.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814563) is [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is CCc1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is MPKCHICURLPROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-2-17-5-3-4-6-22(17)18-7-9-23(20(13-18)16-29)19-11-12-28(15-19)25(30)24-10-8-21(26)14-27-24/h3-10,13-14,19,29H,2,11-12,15-16H2,1H3.
What are the key properties of [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 404.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).