3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H32F5N5O3 — CID 67143609

About 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143609) has the molecular formula C32H32F5N5O3 and a molecular weight of 629.63 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67143609
• Molecular Formula: C32H32F5N5O3
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.24
• IUPAC Name: 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3ccccc3OC(F)(F)F)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C32H32F5N5O3/c1-21-29(40-16-14-39(15-17-40)18-23-10-5-6-13-28(23)45-32(35,36)37)30(43)42(20-27(38)22-8-3-2-4-9-22)31(44)41(21)19-24-25(33)11-7-12-26(24)34/h2-13,27H,14-20,38H2,1H3/t27-/m1/s1
• InChIKey: INPWWHYNKIIMJV-HHHXNRCGSA-N
• XLogP: 4.57
• TPSA: 85.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143609) is 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccccc3OC(F)(F)F)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is INPWWHYNKIIMJV-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H32F5N5O3/c1-21-29(40-16-14-39(15-17-40)18-23-10-5-6-13-28(23)45-32(35,36)37)30(43)42(20-27(38)22-8-3-2-4-9-22)31(44)41(21)19-24-25(33)11-7-12-26(24)34/h2-13,27H,14-20,38H2,1H3/t27-/m1/s1.

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

3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 629.63 g/mol, XLogP of 4.57, 9 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-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).