[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C33H33Cl2F6N3O — CID 18630852

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 18630852) has the molecular formula C33H33Cl2F6N3O and a molecular weight of 672.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 18630852
• Molecular Formula: C33H33Cl2F6N3O
• Molecular Weight: 672.54 g/mol
• Exact Mass: 671.19
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1cccc(C)c1N1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C33H33Cl2F6N3O/c1-20-4-3-5-21(2)30(20)43-12-10-42(11-13-43)26-8-9-44(27(19-26)14-22-6-7-28(34)29(35)15-22)31(45)23-16-24(32(36,37)38)18-25(17-23)33(39,40)41/h3-7,15-18,26-27H,8-14,19H2,1-2H3
• InChIKey: AKESMZPFJPIYCP-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 18630852) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1N1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is AKESMZPFJPIYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N3O/c1-20-4-3-5-21(2)30(20)43-12-10-42(11-13-43)26-8-9-44(27(19-26)14-22-6-7-28(34)29(35)15-22)31(45)23-16-24(32(36,37)38)18-25(17-23)33(39,40)41/h3-7,15-18,26-27H,8-14,19H2,1-2H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 672.54 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-(2,6-dimethylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 18630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).