[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C₂₅H₂₈BrFN₄O₃ — CID 66786621

About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786621) has the molecular formula C₂₅H₂₈BrFN₄O₃ and a molecular weight of 531.43 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66786621
• Molecular Formula: C₂₅H₂₈BrFN₄O₃
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.13
• IUPAC Name: [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1
• InChI: InChI=1S/C25H28BrFN4O3/c26-19-9-7-17(8-10-19)14-20(28-25(33)34)15-23(32)30-12-3-4-18(16-30)24-29-21-5-1-2-6-22(21)31(24)13-11-27/h1-2,5-10,18,20,28H,3-4,11-16H2,(H,33,34)/t18-,20-/m1/s1
• InChIKey: CBJKVVKXMKTBQW-UYAOXDASSA-N
• XLogP: 4.74
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786621) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1.

What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is CBJKVVKXMKTBQW-UYAOXDASSA-N. The full InChI is InChI=1S/C25H28BrFN4O3/c26-19-9-7-17(8-10-19)14-20(28-25(33)34)15-23(32)30-12-3-4-18(16-30)24-29-21-5-1-2-6-22(21)31(24)13-11-27/h1-2,5-10,18,20,28H,3-4,11-16H2,(H,33,34)/t18-,20-/m1/s1.

What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 531.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66786621 — identifiers, structure, computed properties (public domain)

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