[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid

C24H33F5N2O5 — CID 158993600

About [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid

[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid (PubChem CID 158993600) has the molecular formula C24H33F5N2O5 and a molecular weight of 524.53 g/mol. Its IUPAC name is [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid
• PubChem CID: 158993600
• Molecular Formula: C24H33F5N2O5
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.23
• IUPAC Name: [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid
• SMILES: CC1(C)CC(CC(=O)OCCN(CCO)Cc2c(F)c(F)c(F)c(F)c2F)CC(C)(CNC(=O)O)C1
• InChI: InChI=1S/C24H33F5N2O5/c1-23(2)9-14(10-24(3,12-23)13-30-22(34)35)8-16(33)36-7-5-31(4-6-32)11-15-17(25)19(27)21(29)20(28)18(15)26/h14,30,32H,4-13H2,1-3H3,(H,34,35)
• InChIKey: JQLSPZLOSAZBOC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid?

The IUPAC name of [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid (CID 158993600) is [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid.

What is the SMILES notation for [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid?

The canonical SMILES for [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid is CC1(C)CC(CC(=O)OCCN(CCO)Cc2c(F)c(F)c(F)c(F)c2F)CC(C)(CNC(=O)O)C1.

What is the InChIKey of [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid?

The InChIKey is JQLSPZLOSAZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5N2O5/c1-23(2)9-14(10-24(3,12-23)13-30-22(34)35)8-16(33)36-7-5-31(4-6-32)11-15-17(25)19(27)21(29)20(28)18(15)26/h14,30,32H,4-13H2,1-3H3,(H,34,35).

What are the key properties of [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid?

[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid has a molecular weight of 524.53 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid is sourced from PubChem (CID 158993600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).