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

C22H29FN4O3 — CID 44818396

IUPAC1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1.O=CO
InChIInChI=1S/C21H27FN4O.CH2O2/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;2-1-3/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27);1H,(H,2,3)
InChIKeyIJTMIXNLVSWNRQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.98
Rot. Bonds7

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

1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid (PubChem CID 44818396) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid.

Molecular Properties

Compound Name1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid
PubChem CID44818396
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1.O=CO
InChIInChI=1S/C21H27FN4O.CH2O2/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;2-1-3/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27);1H,(H,2,3)
InChIKeyIJTMIXNLVSWNRQ-UHFFFAOYSA-N
XLogP3.98
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
1-[4-(2-pyridin-2-ylethenyl)phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 171135029
1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea
CID 59840334
N-[3-[3-fluoro-4-(4-piperidin-1-ylbutylcarbamoylamino)phenyl]phenyl]acetamide
CID 143531645
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
1-[2-(2-fluorophenyl)ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 108900164
N-[3-[2-methoxy-4-(4-piperidin-1-ylbutylcarbamoylamino)phenyl]phenyl]acetamide
CID 143531621

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid?
The IUPAC name of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid (CID 44818396) is 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid.
What is the SMILES notation for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid?
The canonical SMILES for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1.O=CO.
What is the InChIKey of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid?
The InChIKey is IJTMIXNLVSWNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.CH2O2/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;2-1-3/h2-3,8-11,16H,1,4-7,12-15H2,(H2,23,25,27);1H,(H,2,3).
What are the key properties of 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid?
1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid has a molecular weight of 416.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluorophenyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea;formic acid is sourced from PubChem (CID 44818396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).