1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea

C24H29BrClN3O — CID 23587574

About 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea

1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea (PubChem CID 23587574) has the molecular formula C24H29BrClN3O and a molecular weight of 490.87 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
• PubChem CID: 23587574
• Molecular Formula: C24H29BrClN3O
• Molecular Weight: 490.87 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
• SMILES: O=C(Nc1cccc(Br)c1)N[C@@H]1CCC[C@H]1N1CCC(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H29BrClN3O/c25-19-3-1-4-21(16-19)27-24(30)28-22-5-2-6-23(22)29-13-11-18(12-14-29)15-17-7-9-20(26)10-8-17/h1,3-4,7-10,16,18,22-23H,2,5-6,11-15H2,(H2,27,28,30)/t22-,23-/m1/s1
• InChIKey: UODPPIMKJIEQBO-DHIUTWEWSA-N
• XLogP: 6.10
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.87
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The IUPAC name of 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea (CID 23587574) is 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea.

What is the SMILES notation for 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The canonical SMILES for 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea is O=C(Nc1cccc(Br)c1)N[C@@H]1CCC[C@H]1N1CCC(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

The InChIKey is UODPPIMKJIEQBO-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H29BrClN3O/c25-19-3-1-4-21(16-19)27-24(30)28-22-5-2-6-23(22)29-13-11-18(12-14-29)15-17-7-9-20(26)10-8-17/h1,3-4,7-10,16,18,22-23H,2,5-6,11-15H2,(H2,27,28,30)/t22-,23-/m1/s1.

What are the key properties of 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea?

1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea has a molecular weight of 490.87 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea is sourced from PubChem (CID 23587574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).