2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C30H34ClF6N3O3 — CID 137355291

About 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 137355291) has the molecular formula C30H34ClF6N3O3 and a molecular weight of 634.06 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 137355291
• Molecular Formula: C30H34ClF6N3O3
• Molecular Weight: 634.06 g/mol
• Exact Mass: 633.22
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(C(F)(F)F)c4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C30H34ClF6N3O3/c1-38(2)26(41)24-7-6-23(18-25(24)31)39-12-8-19(9-13-39)16-20-10-14-40(15-11-20)27(42)28(43,30(35,36)37)21-4-3-5-22(17-21)29(32,33)34/h3-7,17-20,43H,8-16H2,1-2H3
• InChIKey: IQRBPGJHXOIWJK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 137355291) is 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(C(F)(F)F)c4)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is IQRBPGJHXOIWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF6N3O3/c1-38(2)26(41)24-7-6-23(18-25(24)31)39-12-8-19(9-13-39)16-20-10-14-40(15-11-20)27(42)28(43,30(35,36)37)21-4-3-5-22(17-21)29(32,33)34/h3-7,17-20,43H,8-16H2,1-2H3.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 634.06 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 137355291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).