2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile

C19H20F4N6O — CID 56586239

IUPAC2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F4N6O/c1-12(2)15(11-24)27-6-8-28(9-7-27)18(30)16-17(19(21,22)23)29(26-25-16)14-5-3-4-13(20)10-14/h3-5,10,12,15H,6-9H2,1-2H3
InChIKeyMPOWNHJSVPPFOU-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.73
Rot. Bonds4

About 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56586239) has the molecular formula C19H20F4N6O and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56586239
Molecular FormulaC19H20F4N6O
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F4N6O/c1-12(2)15(11-24)27-6-8-28(9-7-27)18(30)16-17(19(21,22)23)29(26-25-16)14-5-3-4-13(20)10-14/h3-5,10,12,15H,6-9H2,1-2H3
InChIKeyMPOWNHJSVPPFOU-UHFFFAOYSA-N
XLogP2.73
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56586239) is 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is MPOWNHJSVPPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O/c1-12(2)15(11-24)27-6-8-28(9-7-27)18(30)16-17(19(21,22)23)29(26-25-16)14-5-3-4-13(20)10-14/h3-5,10,12,15H,6-9H2,1-2H3.
What are the key properties of 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 424.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56586239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).