2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid

C31H37F2NO4 — CID 44587769

IUPAC2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
SMILESCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C31H37F2NO4/c1-3-21(30(36)37)10-22-11-23(28(38-4-2)13-26(22)32)17-34-29(35)25-6-5-24(12-27(25)33)31-14-18-7-19(15-31)9-20(8-18)16-31/h5-6,11-13,18-21H,3-4,7-10,14-17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyPPXZIVISQNAYKI-UHFFFAOYSA-N
MW525.64 g/mol
LogP6.41
Rot. Bonds10

About 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid

2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid (PubChem CID 44587769) has the molecular formula C31H37F2NO4 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
PubChem CID44587769
Molecular FormulaC31H37F2NO4
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
SMILESCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C31H37F2NO4/c1-3-21(30(36)37)10-22-11-23(28(38-4-2)13-26(22)32)17-34-29(35)25-6-5-24(12-27(25)33)31-14-18-7-19(15-31)9-20(8-18)16-31/h5-6,11-13,18-21H,3-4,7-10,14-17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyPPXZIVISQNAYKI-UHFFFAOYSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The IUPAC name of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid (CID 44587769) is 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid is CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The InChIKey is PPXZIVISQNAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2NO4/c1-3-21(30(36)37)10-22-11-23(28(38-4-2)13-26(22)32)17-34-29(35)25-6-5-24(12-27(25)33)31-14-18-7-19(15-31)9-20(8-18)16-31/h5-6,11-13,18-21H,3-4,7-10,14-17H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid has a molecular weight of 525.64 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid is sourced from PubChem (CID 44587769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).