2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C25H33ClF3N3O3 — CID 129145818

About 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145818) has the molecular formula C25H33ClF3N3O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 129145818
• Molecular Formula: C25H33ClF3N3O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
• SMILES: C=CCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C25H33ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h4-6,16-18,35H,1,7-15H2,2-3H3
• InChIKey: YAQGVMXCNFIPRG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145818) is 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is C=CCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F.

What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is YAQGVMXCNFIPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h4-6,16-18,35H,1,7-15H2,2-3H3.

What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?

2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 516.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).