4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline

C20H15ClF6N4 — CID 2822630

IUPAC4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cnc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H15ClF6N4/c21-14-9-12(19(22,23)24)11-28-18(14)31-7-5-30(6-8-31)16-10-17(20(25,26)27)29-15-4-2-1-3-13(15)16/h1-4,9-11H,5-8H2
InChIKeyRFVXXJYWEWMHFA-UHFFFAOYSA-N
MW460.81 g/mol
LogP5.65
Rot. Bonds2

About 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline

4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 2822630) has the molecular formula C20H15ClF6N4 and a molecular weight of 460.81 g/mol. Its IUPAC name is 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID2822630
Molecular FormulaC20H15ClF6N4
Molecular Weight460.81 g/mol
Exact Mass460.09
IUPAC Name4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cnc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H15ClF6N4/c21-14-9-12(19(22,23)24)11-28-18(14)31-7-5-30(6-8-31)16-10-17(20(25,26)27)29-15-4-2-1-3-13(15)16/h1-4,9-11H,5-8H2
InChIKeyRFVXXJYWEWMHFA-UHFFFAOYSA-N
XLogP5.65
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline (CID 2822630) is 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline is FC(F)(F)c1cnc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c(Cl)c1.
What is the InChIKey of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is RFVXXJYWEWMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF6N4/c21-14-9-12(19(22,23)24)11-28-18(14)31-7-5-30(6-8-31)16-10-17(20(25,26)27)29-15-4-2-1-3-13(15)16/h1-4,9-11H,5-8H2.
What are the key properties of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline?
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 460.81 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 2822630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).