5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C23H22F2N2O2S — CID 89474454

IUPAC5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C23H22F2N2O2S/c24-18-5-1-16(2-6-18)22(17-3-7-19(25)8-4-17)27-13-11-26(12-14-27)15-20-9-10-21(30-20)23(28)29/h1-10,22H,11-15H2,(H,28,29)
InChIKeyFPZSHEGLBZZAGC-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.63
Rot. Bonds6

About 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 89474454) has the molecular formula C23H22F2N2O2S and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID89474454
Molecular FormulaC23H22F2N2O2S
Molecular Weight428.50 g/mol
Exact Mass428.14
IUPAC Name5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C23H22F2N2O2S/c24-18-5-1-16(2-6-18)22(17-3-7-19(25)8-4-17)27-13-11-26(12-14-27)15-20-9-10-21(30-20)23(28)29/h1-10,22H,11-15H2,(H,28,29)
InChIKeyFPZSHEGLBZZAGC-UHFFFAOYSA-N
XLogP4.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 89474454) is 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is FPZSHEGLBZZAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2S/c24-18-5-1-16(2-6-18)22(17-3-7-19(25)8-4-17)27-13-11-26(12-14-27)15-20-9-10-21(30-20)23(28)29/h1-10,22H,11-15H2,(H,28,29).
What are the key properties of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89474454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).