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

C26H35ClF3N3O3 — CID 129145831

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

2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145831) has the molecular formula C26H35ClF3N3O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-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-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 129145831
• Molecular Formula: C26H35ClF3N3O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
• SMILES: C=C(C)CC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C26H35ClF3N3O3/c1-17(2)16-25(36,26(28,29)30)24(35)33-13-9-19(10-14-33)18-7-11-32(12-8-18)20-5-6-21(22(27)15-20)23(34)31(3)4/h5-6,15,18-19,36H,1,7-14,16H2,2-4H3
• InChIKey: DDHMUHURKBTQDO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.76
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-4-methyl-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-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145831) is 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-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-4-methyl-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-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is C=C(C)CC(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-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is DDHMUHURKBTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF3N3O3/c1-17(2)16-25(36,26(28,29)30)24(35)33-13-9-19(10-14-33)18-7-11-32(12-8-18)20-5-6-21(22(27)15-20)23(34)31(3)4/h5-6,15,18-19,36H,1,7-14,16H2,2-4H3.

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

2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 530.03 g/mol, XLogP of 4.76, 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-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).