4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide

C25H33ClF3N5O — CID 70845407

About 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide

4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide (PubChem CID 70845407) has the molecular formula C25H33ClF3N5O and a molecular weight of 512.02 g/mol. Its IUPAC name is 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
• PubChem CID: 70845407
• Molecular Formula: C25H33ClF3N5O
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.23
• IUPAC Name: 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
• SMILES: CCN(CCNCCCC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H33ClF3N5O/c1-2-33(22-8-6-20(26)7-9-22)17-14-30-13-3-4-24(35)32-21-11-15-34(16-12-21)23-10-5-19(18-31-23)25(27,28)29/h5-10,18,21,30H,2-4,11-17H2,1H3,(H,32,35)
• InChIKey: NCIDFSHFHQBQCM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide?

The IUPAC name of 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide (CID 70845407) is 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide.

What is the SMILES notation for 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide?

The canonical SMILES for 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide is CCN(CCNCCCC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide?

The InChIKey is NCIDFSHFHQBQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N5O/c1-2-33(22-8-6-20(26)7-9-22)17-14-30-13-3-4-24(35)32-21-11-15-34(16-12-21)23-10-5-19(18-31-23)25(27,28)29/h5-10,18,21,30H,2-4,11-17H2,1H3,(H,32,35).

What are the key properties of 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide?

4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide has a molecular weight of 512.02 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloro-N-ethylanilino)ethylamino]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 70845407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).