2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C20H25F3N4O3 — CID 163340375

IUPAC2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C(=O)N1CCN(c2ccccc2C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-20-9-5-4-8-17(20)18(23)22-12-10-21(11-13-22)16-7-3-2-6-15(16)14-19;3-2(4,5)1(6)7/h2-3,6-7,17H,4-5,8-13H2,1H3;(H,6,7)
InChIKeyIYHZQRPCIPAZNA-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.32
Rot. Bonds2

About 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 163340375) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID163340375
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C(=O)N1CCN(c2ccccc2C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-20-9-5-4-8-17(20)18(23)22-12-10-21(11-13-22)16-7-3-2-6-15(16)14-19;3-2(4,5)1(6)7/h2-3,6-7,17H,4-5,8-13H2,1H3;(H,6,7)
InChIKeyIYHZQRPCIPAZNA-UHFFFAOYSA-N
XLogP2.32
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 163340375) is 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is CN1CCCCC1C(=O)N1CCN(c2ccccc2C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IYHZQRPCIPAZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.C2HF3O2/c1-20-9-5-4-8-17(20)18(23)22-12-10-21(11-13-22)16-7-3-2-6-15(16)14-19;3-2(4,5)1(6)7/h2-3,6-7,17H,4-5,8-13H2,1H3;(H,6,7).
What are the key properties of 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).