1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

C18H21FN4O2 — CID 84591665

IUPAC1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCn1ccc(CNC(=O)NC2CCCN(c3ccccc3F)C2=O)c1
InChIInChI=1S/C18H21FN4O2/c1-22-10-8-13(12-22)11-20-18(25)21-15-6-4-9-23(17(15)24)16-7-3-2-5-14(16)19/h2-3,5,7-8,10,12,15H,4,6,9,11H2,1H3,(H2,20,21,25)
InChIKeyNFWPLJJGRTWKJL-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.16
Rot. Bonds4

About 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 84591665) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
PubChem CID84591665
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESCn1ccc(CNC(=O)NC2CCCN(c3ccccc3F)C2=O)c1
InChIInChI=1S/C18H21FN4O2/c1-22-10-8-13(12-22)11-20-18(25)21-15-6-4-9-23(17(15)24)16-7-3-2-5-14(16)19/h2-3,5,7-8,10,12,15H,4,6,9,11H2,1H3,(H2,20,21,25)
InChIKeyNFWPLJJGRTWKJL-UHFFFAOYSA-N
XLogP2.16
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 84591665) is 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is Cn1ccc(CNC(=O)NC2CCCN(c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The InChIKey is NFWPLJJGRTWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-22-10-8-13(12-22)11-20-18(25)21-15-6-4-9-23(17(15)24)16-7-3-2-5-14(16)19/h2-3,5,7-8,10,12,15H,4,6,9,11H2,1H3,(H2,20,21,25).
What are the key properties of 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 84591665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).