1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene

C37H46FN5O5 — CID 168961728

IUPAC1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene
SMILESC=CC.CC(CCC(=O)NC=O)N1Cc2cc(OF)ccc2C1=O.O=C(NCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O.C14H15FN2O4.C3H6/c24-20(21-15-17-7-3-1-4-8-17)22-19-11-13-23(14-12-19)16-18-9-5-2-6-10-18;1-9(2-5-13(19)16-8-18)17-7-10-6-11(21-15)3-4-12(10)14(17)20;1-3-2/h1-10,19H,11-16H2,(H2,21,22,24);3-4,6,8-9H,2,5,7H2,1H3,(H,16,18,19);3H,1H2,2H3
InChIKeyXEBRHZASSMGOKL-UHFFFAOYSA-N
MW659.80 g/mol
LogP5.69
Rot. Bonds11

About 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene

1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene (PubChem CID 168961728) has the molecular formula C37H46FN5O5 and a molecular weight of 659.80 g/mol. Its IUPAC name is 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene.

Molecular Properties

Compound Name1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene
PubChem CID168961728
Molecular FormulaC37H46FN5O5
Molecular Weight659.80 g/mol
Exact Mass659.35
IUPAC Name1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene
SMILESC=CC.CC(CCC(=O)NC=O)N1Cc2cc(OF)ccc2C1=O.O=C(NCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O.C14H15FN2O4.C3H6/c24-20(21-15-17-7-3-1-4-8-17)22-19-11-13-23(14-12-19)16-18-9-5-2-6-10-18;1-9(2-5-13(19)16-8-18)17-7-10-6-11(21-15)3-4-12(10)14(17)20;1-3-2/h1-10,19H,11-16H2,(H2,21,22,24);3-4,6,8-9H,2,5,7H2,1H3,(H,16,18,19);3H,1H2,2H3
InChIKeyXEBRHZASSMGOKL-UHFFFAOYSA-N
XLogP5.69
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
CID 169191001
CID 169191001
1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890906
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide
CID 70681020
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene?
The IUPAC name of 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene (CID 168961728) is 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene.
What is the SMILES notation for 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene?
The canonical SMILES for 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene is C=CC.CC(CCC(=O)NC=O)N1Cc2cc(OF)ccc2C1=O.O=C(NCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene?
The InChIKey is XEBRHZASSMGOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C14H15FN2O4.C3H6/c24-20(21-15-17-7-3-1-4-8-17)22-19-11-13-23(14-12-19)16-18-9-5-2-6-10-18;1-9(2-5-13(19)16-8-18)17-7-10-6-11(21-15)3-4-12(10)14(17)20;1-3-2/h1-10,19H,11-16H2,(H2,21,22,24);3-4,6,8-9H,2,5,7H2,1H3,(H,16,18,19);3H,1H2,2H3.
What are the key properties of 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene?
1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene has a molecular weight of 659.80 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene is sourced from PubChem (CID 168961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).