pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C17H16F3N3O — CID 667537

IUPACpyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)14-4-1-5-15(11-14)22-7-9-23(10-8-22)16(24)13-3-2-6-21-12-13/h1-6,11-12H,7-10H2
InChIKeyTXIRGEIUXFTVHL-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.06
Rot. Bonds2

About pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 667537) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID667537
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Namepyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)14-4-1-5-15(11-14)22-7-9-23(10-8-22)16(24)13-3-2-6-21-12-13/h1-6,11-12H,7-10H2
InChIKeyTXIRGEIUXFTVHL-UHFFFAOYSA-N
XLogP3.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 667537) is pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is TXIRGEIUXFTVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)14-4-1-5-15(11-14)22-7-9-23(10-8-22)16(24)13-3-2-6-21-12-13/h1-6,11-12H,7-10H2.
What are the key properties of pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 335.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 667537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).