5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde

C40H40F6N10O3 — CID 158020139

About 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde

5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 158020139) has the molecular formula C40H40F6N10O3 and a molecular weight of 822.82 g/mol. Its IUPAC name is 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde
• PubChem CID: 158020139
• Molecular Formula: C40H40F6N10O3
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.32
• IUPAC Name: 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde
• SMILES: C[C@@H]1CN(Cc2cnccc2C(F)(F)F)CCN1C(=O)Cc1cncc(C#N)c1.C[C@@H]1CNCCN1C(=O)Cc1cncc(C#N)c1.O=Cc1cnccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O.C13H16N4O.C7H4F3NO/c1-14-12-27(13-17-11-25-3-2-18(17)20(21,22)23)4-5-28(14)19(29)7-15-6-16(8-24)10-26-9-15;1-10-7-15-2-3-17(10)13(18)5-11-4-12(6-14)9-16-8-11;8-7(9,10)6-1-2-11-3-5(6)4-12/h2-3,6,9-11,14H,4-5,7,12-13H2,1H3;4,8-10,15H,2-3,5,7H2,1H3;1-4H/t14-;10-;/m11./s1
• InChIKey: FFYPBSHYOGWTQE-NRQJTAIJSA-N
• XLogP: 4.87
• TPSA: 172.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde?

The IUPAC name of 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde (CID 158020139) is 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde.

What is the SMILES notation for 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde?

The canonical SMILES for 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde is C[C@@H]1CN(Cc2cnccc2C(F)(F)F)CCN1C(=O)Cc1cncc(C#N)c1.C[C@@H]1CNCCN1C(=O)Cc1cncc(C#N)c1.O=Cc1cnccc1C(F)(F)F.

What is the InChIKey of 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde?

The InChIKey is FFYPBSHYOGWTQE-NRQJTAIJSA-N. The full InChI is InChI=1S/C20H20F3N5O.C13H16N4O.C7H4F3NO/c1-14-12-27(13-17-11-25-3-2-18(17)20(21,22)23)4-5-28(14)19(29)7-15-6-16(8-24)10-26-9-15;1-10-7-15-2-3-17(10)13(18)5-11-4-12(6-14)9-16-8-11;8-7(9,10)6-1-2-11-3-5(6)4-12/h2-3,6,9-11,14H,4-5,7,12-13H2,1H3;4,8-10,15H,2-3,5,7H2,1H3;1-4H/t14-;10-;/m11./s1.

What are the key properties of 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde?

5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 822.82 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;5-[2-[(2R)-2-methyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]pyridine-3-carbonitrile;4-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 158020139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).