1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

C20H24FN3O2 — CID 24816875

IUPAC1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C
InChIInChI=1S/C20H24FN3O2/c1-12-18(13(2)22-19(12)14(3)25)20(26)24-9-5-8-17(11-24)23-16-7-4-6-15(21)10-16/h4,6-7,10,17,22-23H,5,8-9,11H2,1-3H3
InChIKeyHEZQIMSADVTDEY-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (PubChem CID 24816875) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
PubChem CID24816875
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C
InChIInChI=1S/C20H24FN3O2/c1-12-18(13(2)22-19(12)14(3)25)20(26)24-9-5-8-17(11-24)23-16-7-4-6-15(21)10-16/h4,6-7,10,17,22-23H,5,8-9,11H2,1-3H3
InChIKeyHEZQIMSADVTDEY-UHFFFAOYSA-N
XLogP3.69
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (CID 24816875) is 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C.
What is the InChIKey of 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The InChIKey is HEZQIMSADVTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-12-18(13(2)22-19(12)14(3)25)20(26)24-9-5-8-17(11-24)23-16-7-4-6-15(21)10-16/h4,6-7,10,17,22-23H,5,8-9,11H2,1-3H3.
What are the key properties of 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone has a molecular weight of 357.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-fluoroanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 24816875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).