1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea

C21H27FN4O — CID 44611748

IUPAC1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C21H27FN4O/c22-19-9-3-2-8-18(19)20-11-10-17(16-24-20)25-21(27)23-12-4-7-15-26-13-5-1-6-14-26/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27)
InChIKeyYOCUJVXRRWEPDN-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.28
Rot. Bonds7

About 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea

1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 44611748) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
PubChem CID44611748
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C21H27FN4O/c22-19-9-3-2-8-18(19)20-11-10-17(16-24-20)25-21(27)23-12-4-7-15-26-13-5-1-6-14-26/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27)
InChIKeyYOCUJVXRRWEPDN-UHFFFAOYSA-N
XLogP4.28
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea (CID 44611748) is 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1.
What is the InChIKey of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is YOCUJVXRRWEPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c22-19-9-3-2-8-18(19)20-11-10-17(16-24-20)25-21(27)23-12-4-7-15-26-13-5-1-6-14-26/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27).
What are the key properties of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 370.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 44611748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).