1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

C24H29BrFN3O — CID 46884428

IUPAC1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H29BrFN3O/c25-19-7-11-22(12-8-19)29(24(30)27-17-18-5-9-20(26)10-6-18)23-13-15-28(16-14-23)21-3-1-2-4-21/h5-12,21,23H,1-4,13-17H2,(H,27,30)
InChIKeyWHBCDNPPOUFKAB-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.71
Rot. Bonds5

About 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 46884428) has the molecular formula C24H29BrFN3O and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID46884428
Molecular FormulaC24H29BrFN3O
Molecular Weight474.42 g/mol
Exact Mass473.15
IUPAC Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H29BrFN3O/c25-19-7-11-22(12-8-19)29(24(30)27-17-18-5-9-20(26)10-6-18)23-13-15-28(16-14-23)21-3-1-2-4-21/h5-12,21,23H,1-4,13-17H2,(H,27,30)
InChIKeyWHBCDNPPOUFKAB-UHFFFAOYSA-N
XLogP5.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (CID 46884428) is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is WHBCDNPPOUFKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFN3O/c25-19-7-11-22(12-8-19)29(24(30)27-17-18-5-9-20(26)10-6-18)23-13-15-28(16-14-23)21-3-1-2-4-21/h5-12,21,23H,1-4,13-17H2,(H,27,30).
What are the key properties of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 474.42 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 46884428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).