1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C32H39Cl2F3N2O4 — CID 68828302

About 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68828302) has the molecular formula C32H39Cl2F3N2O4 and a molecular weight of 643.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68828302
• Molecular Formula: C32H39Cl2F3N2O4
• Molecular Weight: 643.57 g/mol
• Exact Mass: 642.22
• IUPAC Name: 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1C(Cc2c(Cl)cc(-c3ccc(OCCN4CCCCC4)cc3)cc2Cl)CCN1C1CCCCC1
• InChI: InChI=1S/C30H38Cl2N2O2.C2HF3O2/c31-28-20-24(22-9-11-26(12-10-22)36-18-17-33-14-5-2-6-15-33)21-29(32)27(28)19-23-13-16-34(30(23)35)25-7-3-1-4-8-25;3-2(4,5)1(6)7/h9-12,20-21,23,25H,1-8,13-19H2;(H,6,7)
• InChIKey: ZSYYZUHGTAMKJX-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68828302) is 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C(Cc2c(Cl)cc(-c3ccc(OCCN4CCCCC4)cc3)cc2Cl)CCN1C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZSYYZUHGTAMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N2O2.C2HF3O2/c31-28-20-24(22-9-11-26(12-10-22)36-18-17-33-14-5-2-6-15-33)21-29(32)27(28)19-23-13-16-34(30(23)35)25-7-3-1-4-8-25;3-2(4,5)1(6)7/h9-12,20-21,23,25H,1-8,13-19H2;(H,6,7).

What are the key properties of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 643.57 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).