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

C27H23F2N3O2 — CID 50806076

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C27H23F2N3O2/c28-20-9-5-18(6-10-20)26(19-7-11-21(29)12-8-19)32-15-13-31(14-16-32)25-17-23(27(33)34)22-3-1-2-4-24(22)30-25/h1-12,17,26H,13-16H2,(H,33,34)
InChIKeyKXXGCLXNPIULCK-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.12
Rot. Bonds5

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

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50806076) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID50806076
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C27H23F2N3O2/c28-20-9-5-18(6-10-20)26(19-7-11-21(29)12-8-19)32-15-13-31(14-16-32)25-17-23(27(33)34)22-3-1-2-4-24(22)30-25/h1-12,17,26H,13-16H2,(H,33,34)
InChIKeyKXXGCLXNPIULCK-UHFFFAOYSA-N
XLogP5.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50806076) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid is O=C(O)c1cc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is KXXGCLXNPIULCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c28-20-9-5-18(6-10-20)26(19-7-11-21(29)12-8-19)32-15-13-31(14-16-32)25-17-23(27(33)34)22-3-1-2-4-24(22)30-25/h1-12,17,26H,13-16H2,(H,33,34).
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50806076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).