2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide

C30H37F6N5O2 — CID 18342711

About 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide

2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide (PubChem CID 18342711) has the molecular formula C30H37F6N5O2 and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
• PubChem CID: 18342711
• Molecular Formula: C30H37F6N5O2
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.29
• IUPAC Name: 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
• SMILES: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(N2CCN(CC(N)=O)CC2)CC1
• InChI: InChI=1S/C30H37F6N5O2/c1-38(10-7-21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)28(43)27(22-5-3-2-4-6-22)41-11-8-25(9-12-41)40-15-13-39(14-16-40)20-26(37)42/h2-6,17-19,25,27H,7-16,20H2,1H3,(H2,37,42)
• InChIKey: IMSOPDBLNNIYRK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 73.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?

The IUPAC name of 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide (CID 18342711) is 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide.

What is the SMILES notation for 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?

The canonical SMILES for 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(N2CCN(CC(N)=O)CC2)CC1.

What is the InChIKey of 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?

The InChIKey is IMSOPDBLNNIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F6N5O2/c1-38(10-7-21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)28(43)27(22-5-3-2-4-6-22)41-11-8-25(9-12-41)40-15-13-39(14-16-40)20-26(37)42/h2-6,17-19,25,27H,7-16,20H2,1H3,(H2,37,42).

What are the key properties of 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?

2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide has a molecular weight of 613.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 18342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).