1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea

C24H28BrCl2N3O — CID 46884402

IUPAC1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H28BrCl2N3O/c25-18-5-7-22(8-6-18)30(23-9-11-29(12-10-23)21-3-1-2-4-21)24(31)28-16-17-13-19(26)15-20(27)14-17/h5-8,13-15,21,23H,1-4,9-12,16H2,(H,28,31)
InChIKeyJGRNPFVRYKMKOL-UHFFFAOYSA-N
MW525.32 g/mol
LogP6.88
Rot. Bonds5

About 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea

1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea (PubChem CID 46884402) has the molecular formula C24H28BrCl2N3O and a molecular weight of 525.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea
PubChem CID46884402
Molecular FormulaC24H28BrCl2N3O
Molecular Weight525.32 g/mol
Exact Mass523.08
IUPAC Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H28BrCl2N3O/c25-18-5-7-22(8-6-18)30(23-9-11-29(12-10-23)21-3-1-2-4-21)24(31)28-16-17-13-19(26)15-20(27)14-17/h5-8,13-15,21,23H,1-4,9-12,16H2,(H,28,31)
InChIKeyJGRNPFVRYKMKOL-UHFFFAOYSA-N
XLogP6.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.32
LogP ≤ 56.88
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-[(3,5-dichlorophenyl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea (CID 46884402) is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea is O=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea?
The InChIKey is JGRNPFVRYKMKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrCl2N3O/c25-18-5-7-22(8-6-18)30(23-9-11-29(12-10-23)21-3-1-2-4-21)24(31)28-16-17-13-19(26)15-20(27)14-17/h5-8,13-15,21,23H,1-4,9-12,16H2,(H,28,31).
What are the key properties of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea?
1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(3,5-dichlorophenyl)methyl]urea has a molecular weight of 525.32 g/mol, XLogP of 6.88, 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-[(3,5-dichlorophenyl)methyl]urea is sourced from PubChem (CID 46884402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).