3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine

C27H27F3N4 — CID 142127468

About 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine

3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine (PubChem CID 142127468) has the molecular formula C27H27F3N4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine.

Molecular Properties

• Compound Name: 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine
• PubChem CID: 142127468
• Molecular Formula: C27H27F3N4
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine
• SMILES: CCC1N=C(Nc2cc(N3CCCCC3)cc(-c3ccccc3C(F)(F)F)n2)c2ccccc21
• InChI: InChI=1S/C27H27F3N4/c1-2-23-19-10-4-5-11-20(19)26(32-23)33-25-17-18(34-14-8-3-9-15-34)16-24(31-25)21-12-6-7-13-22(21)27(28,29)30/h4-7,10-13,16-17,23H,2-3,8-9,14-15H2,1H3,(H,31,32,33)
• InChIKey: DYYCOLSYHPHKHH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine?

The IUPAC name of 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine (CID 142127468) is 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine.

What is the SMILES notation for 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine?

The canonical SMILES for 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine is CCC1N=C(Nc2cc(N3CCCCC3)cc(-c3ccccc3C(F)(F)F)n2)c2ccccc21.

What is the InChIKey of 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine?

The InChIKey is DYYCOLSYHPHKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4/c1-2-23-19-10-4-5-11-20(19)26(32-23)33-25-17-18(34-14-8-3-9-15-34)16-24(31-25)21-12-6-7-13-22(21)27(28,29)30/h4-7,10-13,16-17,23H,2-3,8-9,14-15H2,1H3,(H,31,32,33).

What are the key properties of 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine?

3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine has a molecular weight of 464.54 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[4-piperidin-1-yl-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3H-isoindol-1-amine is sourced from PubChem (CID 142127468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).