2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

C26H26F3N5O — CID 123383091

About 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (PubChem CID 123383091) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
• PubChem CID: 123383091
• Molecular Formula: C26H26F3N5O
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
• SMILES: C=C(C(=O)Nc1ccc(C(F)(F)F)cn1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1N
• InChI: InChI=1S/C26H26F3N5O/c1-17(25(35)33-24-8-6-21(15-32-24)26(27,28)29)22-12-19(5-7-23(22)30)20-11-18(13-31-14-20)16-34-9-3-2-4-10-34/h5-8,11-15H,1-4,9-10,16,30H2,(H,32,33,35)
• InChIKey: COHPXWXKMSWBCZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

The IUPAC name of 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (CID 123383091) is 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

The canonical SMILES for 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is C=C(C(=O)Nc1ccc(C(F)(F)F)cn1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1N.

What is the InChIKey of 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

The InChIKey is COHPXWXKMSWBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-17(25(35)33-24-8-6-21(15-32-24)26(27,28)29)22-12-19(5-7-23(22)30)20-11-18(13-31-14-20)16-34-9-3-2-4-10-34/h5-8,11-15H,1-4,9-10,16,30H2,(H,32,33,35).

What are the key properties of 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide has a molecular weight of 481.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 123383091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).