6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H14F6N4 — CID 58873364

IUPAC6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H14F6N4/c19-17(20,21)13-2-4-14(5-3-13)27-7-9-28(10-8-27)16-12(11-25)1-6-15(26-16)18(22,23)24/h1-6H,7-10H2
InChIKeySQHOFOXZGYLUJV-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.32
Rot. Bonds2

About 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile

6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 58873364) has the molecular formula C18H14F6N4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID58873364
Molecular FormulaC18H14F6N4
Molecular Weight400.33 g/mol
Exact Mass400.11
IUPAC Name6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H14F6N4/c19-17(20,21)13-2-4-14(5-3-13)27-7-9-28(10-8-27)16-12(11-25)1-6-15(26-16)18(22,23)24/h1-6H,7-10H2
InChIKeySQHOFOXZGYLUJV-UHFFFAOYSA-N
XLogP4.32
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 58873364) is 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SQHOFOXZGYLUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4/c19-17(20,21)13-2-4-14(5-3-13)27-7-9-28(10-8-27)16-12(11-25)1-6-15(26-16)18(22,23)24/h1-6H,7-10H2.
What are the key properties of 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 400.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58873364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).