3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C33H42ClF3N2O4 — CID 68826636

About 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68826636) has the molecular formula C33H42ClF3N2O4 and a molecular weight of 623.16 g/mol. Its IUPAC name is 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68826636
• Molecular Formula: C33H42ClF3N2O4
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCN2CCCCC2)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H41ClN2O2.C2HF3O2/c1-23-20-28(36-19-18-33-15-6-3-7-16-33)12-13-29(23)24-10-11-25(30(32)22-24)21-26-14-17-34(31(26)35)27-8-4-2-5-9-27;3-2(4,5)1(6)7/h10-13,20,22,26-27H,2-9,14-19,21H2,1H3;(H,6,7)
• InChIKey: ZXJUBBIVCIICDE-UHFFFAOYSA-N
• XLogP: 7.54
• 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	623.16
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68826636) is 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(OCCN2CCCCC2)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.O=C(O)C(F)(F)F.

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

The InChIKey is ZXJUBBIVCIICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O2.C2HF3O2/c1-23-20-28(36-19-18-33-15-6-3-7-16-33)12-13-29(23)24-10-11-25(30(32)22-24)21-26-14-17-34(31(26)35)27-8-4-2-5-9-27;3-2(4,5)1(6)7/h10-13,20,22,26-27H,2-9,14-19,21H2,1H3;(H,6,7).

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

3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 623.16 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68826636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).