2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H19F3N6O — CID 55460419

IUPAC2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)17-5-1-6-18(14-17)30-20-19(7-3-8-28-20)22(33)32-12-10-31(11-13-32)21-16(15-27)4-2-9-29-21/h1-9,14H,10-13H2,(H,28,30)
InChIKeyYYSGQZNRPKMIDH-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.07
Rot. Bonds4

About 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55460419) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55460419
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)17-5-1-6-18(14-17)30-20-19(7-3-8-28-20)22(33)32-12-10-31(11-13-32)21-16(15-27)4-2-9-29-21/h1-9,14H,10-13H2,(H,28,30)
InChIKeyYYSGQZNRPKMIDH-UHFFFAOYSA-N
XLogP4.07
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55460419) is 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YYSGQZNRPKMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c24-23(25,26)17-5-1-6-18(14-17)30-20-19(7-3-8-28-20)22(33)32-12-10-31(11-13-32)21-16(15-27)4-2-9-29-21/h1-9,14H,10-13H2,(H,28,30).
What are the key properties of 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 452.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).