1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C29H38F4N2O5 — CID 176799190

About 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799190) has the molecular formula C29H38F4N2O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 176799190
• Molecular Formula: C29H38F4N2O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.27
• IUPAC Name: 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCOC1=C(C)C(OCC)CC(C(C)N(CCCCc2cc(F)cc(F)c2)C(=O)NC2(C(=O)O)CC(F)(F)C2)=C1
• InChI: InChI=1S/C29H38F4N2O5/c1-5-39-24-13-21(14-25(18(24)3)40-6-2)19(4)35(10-8-7-9-20-11-22(30)15-23(31)12-20)27(38)34-28(26(36)37)16-29(32,33)17-28/h11-13,15,19,25H,5-10,14,16-17H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: VGOZHPPOPHVNBT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799190) is 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOC1=C(C)C(OCC)CC(C(C)N(CCCCc2cc(F)cc(F)c2)C(=O)NC2(C(=O)O)CC(F)(F)C2)=C1.

What is the InChIKey of 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is VGOZHPPOPHVNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N2O5/c1-5-39-24-13-21(14-25(18(24)3)40-6-2)19(4)35(10-8-7-9-20-11-22(30)15-23(31)12-20)27(38)34-28(26(36)37)16-29(32,33)17-28/h11-13,15,19,25H,5-10,14,16-17H2,1-4H3,(H,34,38)(H,36,37).

What are the key properties of 1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[1-(3,5-diethoxy-4-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 570.62 g/mol, XLogP of 5.99, 13 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-methylcyclohexa-1,3-dien-1-yl)ethyl-[4-(3,5-difluorophenyl)butyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).