2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

C32H32FN3O3 — CID 162190177

IUPAC2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
SMILESCn1cccc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(F)c1
InChIInChI=1S/C32H32FN3O3/c1-35-16-2-3-30(35)32(39)21-23-6-13-29(28(33)19-23)34-25-9-4-22(5-10-25)20-31(38)24-7-11-26(12-8-24)36-17-14-27(37)15-18-36/h2-13,16,19,27,34,37H,14-15,17-18,20-21H2,1H3
InChIKeyZQEQQLHEYOLDMM-UHFFFAOYSA-N
MW525.62 g/mol
LogP5.72
Rot. Bonds9

About 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone

2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (PubChem CID 162190177) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
PubChem CID162190177
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Name2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
SMILESCn1cccc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(F)c1
InChIInChI=1S/C32H32FN3O3/c1-35-16-2-3-30(35)32(39)21-23-6-13-29(28(33)19-23)34-25-9-4-22(5-10-25)20-31(38)24-7-11-26(12-8-24)36-17-14-27(37)15-18-36/h2-13,16,19,27,34,37H,14-15,17-18,20-21H2,1H3
InChIKeyZQEQQLHEYOLDMM-UHFFFAOYSA-N
XLogP5.72
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (CID 162190177) is 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is Cn1cccc1C(=O)Cc1ccc(Nc2ccc(CC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)c(F)c1.
What is the InChIKey of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The InChIKey is ZQEQQLHEYOLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-35-16-2-3-30(35)32(39)21-23-6-13-29(28(33)19-23)34-25-9-4-22(5-10-25)20-31(38)24-7-11-26(12-8-24)36-17-14-27(37)15-18-36/h2-13,16,19,27,34,37H,14-15,17-18,20-21H2,1H3.
What are the key properties of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone has a molecular weight of 525.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 162190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).