1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine

C20H17ClF3N5 — CID 126471147

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine
SMILESFC(F)(F)c1cnc(N2CCN(c3ccc(-c4cccnc4)cn3)CC2)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5/c21-17-10-16(20(22,23)24)13-27-19(17)29-8-6-28(7-9-29)18-4-3-15(12-26-18)14-2-1-5-25-11-14/h1-5,10-13H,6-9H2
InChIKeyPJORTVBNTFDBHU-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.54
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine (PubChem CID 126471147) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine
PubChem CID126471147
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine
SMILESFC(F)(F)c1cnc(N2CCN(c3ccc(-c4cccnc4)cn3)CC2)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5/c21-17-10-16(20(22,23)24)13-27-19(17)29-8-6-28(7-9-29)18-4-3-15(12-26-18)14-2-1-5-25-11-14/h1-5,10-13H,6-9H2
InChIKeyPJORTVBNTFDBHU-UHFFFAOYSA-N
XLogP4.54
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine (CID 126471147) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine is FC(F)(F)c1cnc(N2CCN(c3ccc(-c4cccnc4)cn3)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine?
The InChIKey is PJORTVBNTFDBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c21-17-10-16(20(22,23)24)13-27-19(17)29-8-6-28(7-9-29)18-4-3-15(12-26-18)14-2-1-5-25-11-14/h1-5,10-13H,6-9H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine has a molecular weight of 419.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-pyridin-3-yl-2-pyridinyl)piperazine is sourced from PubChem (CID 126471147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).