1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C30H38F2N2O5 — CID 175207867

About 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 175207867) has the molecular formula C30H38F2N2O5 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 175207867
• Molecular Formula: C30H38F2N2O5
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCOc1cc(C(C)N(CCC2Cc3ccccc3C2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
• InChI: InChI=1S/C30H38F2N2O5/c1-5-38-25-15-24(16-26(19(25)3)39-6-2)20(4)34(12-11-21-13-22-9-7-8-10-23(22)14-21)28(37)33-29(27(35)36)17-30(31,32)18-29/h7-10,15-16,20-21H,5-6,11-14,17-18H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: LOENELAYTSWLPZ-UHFFFAOYSA-N
• XLogP: 5.92
• 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	544.64
LogP ≤ 5	5.92
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-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 175207867) is 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc(C(C)N(CCC2Cc3ccccc3C2)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-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is LOENELAYTSWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O5/c1-5-38-25-15-24(16-26(19(25)3)39-6-2)20(4)34(12-11-21-13-22-9-7-8-10-23(22)14-21)28(37)33-29(27(35)36)17-30(31,32)18-29/h7-10,15-16,20-21H,5-6,11-14,17-18H2,1-4H3,(H,33,37)(H,35,36).

What are the key properties of 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 5.92, 11 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-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 175207867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).