1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride

C21H32ClFN4O2 — CID 119734456

IUPAC1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride
SMILESCC(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCNCC1.Cl
InChIInChI=1S/C21H31FN4O2.ClH/c1-15(16-6-10-23-11-7-16)14-20(27)26-12-8-19(9-13-26)25-21(28)24-18-4-2-17(22)3-5-18;/h2-5,15-16,19,23H,6-14H2,1H3,(H2,24,25,28);1H
InChIKeyWVZXPINTYBWEKR-UHFFFAOYSA-N
MW426.96 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride

1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride (PubChem CID 119734456) has the molecular formula C21H32ClFN4O2 and a molecular weight of 426.96 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride
PubChem CID119734456
Molecular FormulaC21H32ClFN4O2
Molecular Weight426.96 g/mol
Exact Mass426.22
IUPAC Name1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride
SMILESCC(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCNCC1.Cl
InChIInChI=1S/C21H31FN4O2.ClH/c1-15(16-6-10-23-11-7-16)14-20(27)26-12-8-19(9-13-26)25-21(28)24-18-4-2-17(22)3-5-18;/h2-5,15-16,19,23H,6-14H2,1H3,(H2,24,25,28);1H
InChIKeyWVZXPINTYBWEKR-UHFFFAOYSA-N
XLogP3.39
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.96
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[1-(3-piperidin-3-ylbutanoyl)piperidin-4-yl]urea
CID 119734445
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
N-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698231
N-phenyl-1-(3-piperidin-4-ylbutanoyl)piperidine-4-carboxamide;hydrochloride
CID 119692632
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 119295427
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-piperidin-4-ylbutanamide
CID 119755741
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-piperidin-4-ylbutanamide
CID 119758040
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride (CID 119734456) is 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride is CC(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCNCC1.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride?
The InChIKey is WVZXPINTYBWEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2.ClH/c1-15(16-6-10-23-11-7-16)14-20(27)26-12-8-19(9-13-26)25-21(28)24-18-4-2-17(22)3-5-18;/h2-5,15-16,19,23H,6-14H2,1H3,(H2,24,25,28);1H.
What are the key properties of 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride?
1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride has a molecular weight of 426.96 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 119734456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).