[1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid

C29H39FN5O5+ — CID 22027740

About [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid

[1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid (PubChem CID 22027740) has the molecular formula C29H39FN5O5+ and a molecular weight of 556.66 g/mol. Its IUPAC name is [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid
• PubChem CID: 22027740
• Molecular Formula: C29H39FN5O5+
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid
• SMILES: NC(=O)C(NC(=O)C1CCCCC1c1ccc(C[N+]2(NC(=O)O)CCN(CCO)CC2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C29H38FN5O5/c30-23-11-9-22(10-12-23)26(27(31)37)32-28(38)25-4-2-1-3-24(25)21-7-5-20(6-8-21)19-35(33-29(39)40)16-13-34(14-17-35)15-18-36/h5-12,24-26,33,36H,1-4,13-19H2,(H3-,31,32,37,38,39,40)/p+1
• InChIKey: DPOIGQIXVZCEGT-UHFFFAOYSA-O
• XLogP: 2.25
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid?

The IUPAC name of [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid (CID 22027740) is [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid.

What is the SMILES notation for [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid?

The canonical SMILES for [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid is NC(=O)C(NC(=O)C1CCCCC1c1ccc(C[N+]2(NC(=O)O)CCN(CCO)CC2)cc1)c1ccc(F)cc1.

What is the InChIKey of [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid?

The InChIKey is DPOIGQIXVZCEGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38FN5O5/c30-23-11-9-22(10-12-23)26(27(31)37)32-28(38)25-4-2-1-3-24(25)21-7-5-20(6-8-21)19-35(33-29(39)40)16-13-34(14-17-35)15-18-36/h5-12,24-26,33,36H,1-4,13-19H2,(H3-,31,32,37,38,39,40)/p+1.

What are the key properties of [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid?

[1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid has a molecular weight of 556.66 g/mol, XLogP of 2.25, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid is sourced from PubChem (CID 22027740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).