4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide

C31H35ClF3N3O3S — CID 155250017

About 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide

4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 155250017) has the molecular formula C31H35ClF3N3O3S and a molecular weight of 622.15 g/mol. Its IUPAC name is 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
• PubChem CID: 155250017
• Molecular Formula: C31H35ClF3N3O3S
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.20
• IUPAC Name: 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4csc5ccccc45)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C31H35ClF3N3O3S/c1-36(2)28(39)24-8-7-22(18-26(24)32)37-13-9-20(10-14-37)17-21-11-15-38(16-12-21)29(40)30(41,31(33,34)35)25-19-42-27-6-4-3-5-23(25)27/h3-8,18-21,41H,9-17H2,1-2H3
• InChIKey: DQAYZUWEFWXEHJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide (CID 155250017) is 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4csc5ccccc45)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide?

The InChIKey is DQAYZUWEFWXEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N3O3S/c1-36(2)28(39)24-8-7-22(18-26(24)32)37-13-9-20(10-14-37)17-21-11-15-38(16-12-21)29(40)30(41,31(33,34)35)25-19-42-27-6-4-3-5-23(25)27/h3-8,18-21,41H,9-17H2,1-2H3.

What are the key properties of 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide?

4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 622.15 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 155250017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).