1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea

C24H36ClFN2O3 — CID 155019234

About 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea (PubChem CID 155019234) has the molecular formula C24H36ClFN2O3 and a molecular weight of 455.01 g/mol. Its IUPAC name is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea
• PubChem CID: 155019234
• Molecular Formula: C24H36ClFN2O3
• Molecular Weight: 455.01 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea
• SMILES: C[C@H](NC(=O)NC[C@H](O)c1ccc(Cl)c(F)c1)C1OCCC1C1CCCCCCCC1
• InChI: InChI=1S/C24H36ClFN2O3/c1-16(23-19(12-13-31-23)17-8-6-4-2-3-5-7-9-17)28-24(30)27-15-22(29)18-10-11-20(25)21(26)14-18/h10-11,14,16-17,19,22-23,29H,2-9,12-13,15H2,1H3,(H2,27,28,30)/t16-,19?,22-,23?/m0/s1
• InChIKey: YYWFTMSMNALBDK-ZHDHINDASA-N
• XLogP: 5.36
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea?

The IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea (CID 155019234) is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea.

What is the SMILES notation for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea?

The canonical SMILES for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea is C[C@H](NC(=O)NC[C@H](O)c1ccc(Cl)c(F)c1)C1OCCC1C1CCCCCCCC1.

What is the InChIKey of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea?

The InChIKey is YYWFTMSMNALBDK-ZHDHINDASA-N. The full InChI is InChI=1S/C24H36ClFN2O3/c1-16(23-19(12-13-31-23)17-8-6-4-2-3-5-7-9-17)28-24(30)27-15-22(29)18-10-11-20(25)21(26)14-18/h10-11,14,16-17,19,22-23,29H,2-9,12-13,15H2,1H3,(H2,27,28,30)/t16-,19?,22-,23?/m0/s1.

What are the key properties of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea?

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea has a molecular weight of 455.01 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea is sourced from PubChem (CID 155019234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).