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

C14H16ClF3N4 — CID 1478430

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4/c1-13(2,9-19)22-5-3-21(4-6-22)12-11(15)7-10(8-20-12)14(16,17)18/h7-8H,3-6H2,1-2H3
InChIKeyOOROZDHOHLQRSB-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.18
Rot. Bonds2

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

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 1478430) has the molecular formula C14H16ClF3N4 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
PubChem CID1478430
Molecular FormulaC14H16ClF3N4
Molecular Weight332.76 g/mol
Exact Mass332.10
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4/c1-13(2,9-19)22-5-3-21(4-6-22)12-11(15)7-10(8-20-12)14(16,17)18/h7-8H,3-6H2,1-2H3
InChIKeyOOROZDHOHLQRSB-UHFFFAOYSA-N
XLogP3.18
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile (CID 1478430) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is OOROZDHOHLQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4/c1-13(2,9-19)22-5-3-21(4-6-22)12-11(15)7-10(8-20-12)14(16,17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 332.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 1478430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).