4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C25H34FN3O3 — CID 66628477

IUPAC4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN3O3/c1-24(2,29-9-7-28(8-10-29)20-6-4-3-5-19(20)26)22(30)27-21-17-11-16-12-18(21)15-25(13-16,14-17)23(31)32/h3-6,16-18,21H,7-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCJONJCDHQQHWPG-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.12
Rot. Bonds5

About 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 66628477) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID66628477
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Name4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN3O3/c1-24(2,29-9-7-28(8-10-29)20-6-4-3-5-19(20)26)22(30)27-21-17-11-16-12-18(21)15-25(13-16,14-17)23(31)32/h3-6,16-18,21H,7-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCJONJCDHQQHWPG-UHFFFAOYSA-N
XLogP3.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 66628477) is 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is CJONJCDHQQHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-24(2,29-9-7-28(8-10-29)20-6-4-3-5-19(20)26)22(30)27-21-17-11-16-12-18(21)15-25(13-16,14-17)23(31)32/h3-6,16-18,21H,7-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 443.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66628477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).