4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid

C18H18F2N2O2 — CID 44593852

IUPAC4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18F2N2O2/c19-15-5-1-13(2-6-15)17(14-3-7-16(20)8-4-14)21-9-11-22(12-10-21)18(23)24/h1-8,17H,9-12H2,(H,23,24)
InChIKeyGUVSNJPPDADLTR-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.35
Rot. Bonds3

About 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid

4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 44593852) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid
PubChem CID44593852
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18F2N2O2/c19-15-5-1-13(2-6-15)17(14-3-7-16(20)8-4-14)21-9-11-22(12-10-21)18(23)24/h1-8,17H,9-12H2,(H,23,24)
InChIKeyGUVSNJPPDADLTR-UHFFFAOYSA-N
XLogP3.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid (CID 44593852) is 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is GUVSNJPPDADLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c19-15-5-1-13(2-6-15)17(14-3-7-16(20)8-4-14)21-9-11-22(12-10-21)18(23)24/h1-8,17H,9-12H2,(H,23,24).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid?
4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 44593852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).