1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C21H30FN3O3 — CID 91906200

IUPAC1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-10-23-21(27)25(19-8-13-28-14-9-19)18-6-11-24(12-7-18)20(26)16-4-3-5-17(22)15-16/h3-5,15,18-19H,2,6-14H2,1H3,(H,23,27)
InChIKeyQIVMUZVIZSOTDQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.03
Rot. Bonds5

About 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91906200) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91906200
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-10-23-21(27)25(19-8-13-28-14-9-19)18-6-11-24(12-7-18)20(26)16-4-3-5-17(22)15-16/h3-5,15,18-19H,2,6-14H2,1H3,(H,23,27)
InChIKeyQIVMUZVIZSOTDQ-UHFFFAOYSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(N-benzylpiperidin-4-yl)-2-fluorobenzamide
CID 825648
Benzamide, N-(1-acetyl-4-piperidinyl)-4-fluoro-
CID 9816738
N-(1-Acetylpiperidin-4-yl)benzamide
CID 20754800
2-fluoro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 744755
N-benzoyl-2-ethyl-1-piperidinecarboxamide
CID 2951994
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 3958817
1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-benzamidopiperidine
CID 215909
N-{1-[(2-Fluoro-benzylcarbamoyl)-methyl]-piperidin-4-yl}-benzamide
CID 650083
N-(1-benzylpiperidin-4-yl)-4-fluorobenzamide
CID 702501
4-Fluorophenyl 4-morpholin-4-ylpiperidyl ketone
CID 754216
4-(Phenylcarbonylaminocarbonyl)amino-1-benzyl-piperidine
CID 21465540
N-allyl-6-(1-(4-fluorobenzoyl)piperidin-4-yloxy)-N-methylhexan-1-aminium
CID 44306062

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91906200) is 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is QIVMUZVIZSOTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-2-10-23-21(27)25(19-8-13-28-14-9-19)18-6-11-24(12-7-18)20(26)16-4-3-5-17(22)15-16/h3-5,15,18-19H,2,6-14H2,1H3,(H,23,27).
What are the key properties of 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 391.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).