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

C28H35F3N2O5 — CID 176799207

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

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799207) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 176799207
• Molecular Formula: C28H35F3N2O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCOc1cc(C(C)N(CCCc2cccc(F)c2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
• InChI: InChI=1S/C28H35F3N2O5/c1-5-37-23-14-21(15-24(18(23)3)38-6-2)19(4)33(12-8-10-20-9-7-11-22(29)13-20)26(36)32-27(25(34)35)16-28(30,31)17-27/h7,9,11,13-15,19H,5-6,8,10,12,16-17H2,1-4H3,(H,32,36)(H,34,35)
• InChIKey: WPXKGZBGZYJFLS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799207) is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc(C(C)N(CCCc2cccc(F)c2)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-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is WPXKGZBGZYJFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O5/c1-5-37-23-14-21(15-24(18(23)3)38-6-2)19(4)33(12-8-10-20-9-7-11-22(29)13-20)26(36)32-27(25(34)35)16-28(30,31)17-27/h7,9,11,13-15,19H,5-6,8,10,12,16-17H2,1-4H3,(H,32,36)(H,34,35).

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

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(3-fluorophenyl)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).