3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione

C29H32F7N5O3 — CID 87285471

About 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 87285471) has the molecular formula C29H32F7N5O3 and a molecular weight of 631.59 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 87285471
• Molecular Formula: C29H32F7N5O3
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.24
• IUPAC Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(CCOCC(F)(F)F)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C29H32F7N5O3/c1-19-25(39-12-10-38(11-13-39)14-15-44-18-28(31,32)33)26(42)41(17-24(37)20-6-3-2-4-7-20)27(43)40(19)16-21-22(29(34,35)36)8-5-9-23(21)30/h2-9,24H,10-18,37H2,1H3/t24-/m1/s1
• InChIKey: WCDYWWSLIMPBLM-XMMPIXPASA-N
• XLogP: 3.93
• TPSA: 85.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 87285471) is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(CCOCC(F)(F)F)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is WCDYWWSLIMPBLM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F7N5O3/c1-19-25(39-12-10-38(11-13-39)14-15-44-18-28(31,32)33)26(42)41(17-24(37)20-6-3-2-4-7-20)27(43)40(19)16-21-22(29(34,35)36)8-5-9-23(21)30/h2-9,24H,10-18,37H2,1H3/t24-/m1/s1.

What are the key properties of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione?

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 631.59 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87285471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).