[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone

C36H35Cl3F6N4O2 — CID 10440215

About [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 10440215) has the molecular formula C36H35Cl3F6N4O2 and a molecular weight of 776.05 g/mol. Its IUPAC name is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone
• PubChem CID: 10440215
• Molecular Formula: C36H35Cl3F6N4O2
• Molecular Weight: 776.05 g/mol
• Exact Mass: 774.17
• IUPAC Name: [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone
• SMILES: O=C(c1ccccc1Cl)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)c(Cl)c4)C3)CC2)C1
• InChI: InChI=1S/C36H35Cl3F6N4O2/c37-30-4-2-1-3-29(30)34(51)48-9-7-27(21-48)47-13-11-46(12-14-47)26-8-10-49(28(20-26)15-22-5-6-31(38)32(39)16-22)33(50)23-17-24(35(40,41)42)19-25(18-23)36(43,44)45/h1-6,16-19,26-28H,7-15,20-21H2
• InChIKey: RMCRWBNFDIVXAI-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.05
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone (CID 10440215) is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone.

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

The canonical SMILES for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)c(Cl)c4)C3)CC2)C1.

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

The InChIKey is RMCRWBNFDIVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl3F6N4O2/c37-30-4-2-1-3-29(30)34(51)48-9-7-27(21-48)47-13-11-46(12-14-47)26-8-10-49(28(20-26)15-22-5-6-31(38)32(39)16-22)33(50)23-17-24(35(40,41)42)19-25(18-23)36(43,44)45/h1-6,16-19,26-28H,7-15,20-21H2.

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

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 776.05 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 10440215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).