2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C31H35FN2O5 — CID 21102355

About 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 21102355) has the molecular formula C31H35FN2O5 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
• PubChem CID: 21102355
• Molecular Formula: C31H35FN2O5
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
• SMILES: Cc1cccc(COC2CCCC(OCCN(Cc3ccccc3)C(=O)Nc3ccc(F)cc3)C2)c1C(=O)O
• InChI: InChI=1S/C31H35FN2O5/c1-22-7-5-10-24(29(22)30(35)36)21-39-28-12-6-11-27(19-28)38-18-17-34(20-23-8-3-2-4-9-23)31(37)33-26-15-13-25(32)14-16-26/h2-5,7-10,13-16,27-28H,6,11-12,17-21H2,1H3,(H,33,37)(H,35,36)
• InChIKey: SFUQXYILKYSZNE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The IUPAC name of 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 21102355) is 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

What is the SMILES notation for 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The canonical SMILES for 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2CCCC(OCCN(Cc3ccccc3)C(=O)Nc3ccc(F)cc3)C2)c1C(=O)O.

What is the InChIKey of 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The InChIKey is SFUQXYILKYSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O5/c1-22-7-5-10-24(29(22)30(35)36)21-39-28-12-6-11-27(19-28)38-18-17-34(20-23-8-3-2-4-9-23)31(37)33-26-15-13-25(32)14-16-26/h2-5,7-10,13-16,27-28H,6,11-12,17-21H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 534.63 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[benzyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 21102355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).