6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile

C19H18F3N5O — CID 139548290

IUPAC6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3ccc(CC(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)12-15-3-1-14(2-4-15)11-18(28)27-9-7-26(8-10-27)17-6-5-16(13-23)24-25-17/h1-6H,7-12H2
InChIKeyYHKXPAMIHRFVLD-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.34
Rot. Bonds4

About 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile

6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile (PubChem CID 139548290) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
PubChem CID139548290
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)Cc3ccc(CC(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)12-15-3-1-14(2-4-15)11-18(28)27-9-7-26(8-10-27)17-6-5-16(13-23)24-25-17/h1-6H,7-12H2
InChIKeyYHKXPAMIHRFVLD-UHFFFAOYSA-N
XLogP2.34
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile (CID 139548290) is 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)Cc3ccc(CC(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is YHKXPAMIHRFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)12-15-3-1-14(2-4-15)11-18(28)27-9-7-26(8-10-27)17-6-5-16(13-23)24-25-17/h1-6H,7-12H2.
What are the key properties of 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 389.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(2,2,2-trifluoroethyl)phenyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 139548290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).