1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C28H35F3N2O6 — CID 176799151

About 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799151) has the molecular formula C28H35F3N2O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 176799151
• Molecular Formula: C28H35F3N2O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCOc1cc(C(C)N(CCCOc2ccc(F)cc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
• InChI: InChI=1S/C28H35F3N2O6/c1-5-37-23-14-20(15-24(18(23)3)38-6-2)19(4)33(12-7-13-39-22-10-8-21(29)9-11-22)26(36)32-27(25(34)35)16-28(30,31)17-27/h8-11,14-15,19H,5-7,12-13,16-17H2,1-4H3,(H,32,36)(H,34,35)
• InChIKey: NVEIYMVOMHJGTB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799151) is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc(C(C)N(CCCOc2ccc(F)cc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C.

What is the InChIKey of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is NVEIYMVOMHJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O6/c1-5-37-23-14-20(15-24(18(23)3)38-6-2)19(4)33(12-7-13-39-22-10-8-21(29)9-11-22)26(36)32-27(25(34)35)16-28(30,31)17-27/h8-11,14-15,19H,5-7,12-13,16-17H2,1-4H3,(H,32,36)(H,34,35).

What are the key properties of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).