2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid

C25H26F2N4O2 — CID 18348690

IUPAC2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(CCNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)28-12-13-30-14-16-31(17-15-30)24-22(25(32)33)2-1-11-29-24/h1-11,23,28H,12-17H2,(H,32,33)
InChIKeyZXFIMXBLLAJLTK-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 18348690) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID18348690
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(CCNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)28-12-13-30-14-16-31(17-15-30)24-22(25(32)33)2-1-11-29-24/h1-11,23,28H,12-17H2,(H,32,33)
InChIKeyZXFIMXBLLAJLTK-UHFFFAOYSA-N
XLogP3.56
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Niflumic Acid
CID 4488
Flunixin
CID 38081
Metanixin
CID 10466908
6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
6-(Cyclopropylamino)pyridine-3-carboxylic acid
CID 28400038
FG 5893
CID 127728
Aurora A inhibitor-9
CID 134140427
2-(Benzylamino)nicotinic acid
CID 214596
6-(Phenylamino)nicotinic acid
CID 2771812
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 18348690) is 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(CCNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ZXFIMXBLLAJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)28-12-13-30-14-16-31(17-15-30)24-22(25(32)33)2-1-11-29-24/h1-11,23,28H,12-17H2,(H,32,33).
What are the key properties of 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18348690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).