N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide

C31H39F4N5O3 — CID 118131595

About N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide

N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (PubChem CID 118131595) has the molecular formula C31H39F4N5O3 and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 118131595
• Molecular Formula: C31H39F4N5O3
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.30
• IUPAC Name: N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
• SMILES: Cc1ccc(F)cc1-n1nc(CNC(=O)CN2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)cc1CC(C)C
• InChI: InChI=1S/C31H39F4N5O3/c1-21(2)14-26-16-25(37-40(26)29-15-24(32)7-4-22(29)3)17-36-30(42)19-39-12-10-38(11-13-39)18-27(41)20-43-28-8-5-23(6-9-28)31(33,34)35/h4-9,15-16,21,27,41H,10-14,17-20H2,1-3H3,(H,36,42)/t27-/m0/s1
• InChIKey: TZRFXISIGOYOOM-MHZLTWQESA-N
• XLogP: 4.21
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (CID 118131595) is N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is Cc1ccc(F)cc1-n1nc(CNC(=O)CN2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)cc1CC(C)C.

What is the InChIKey of N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?

The InChIKey is TZRFXISIGOYOOM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39F4N5O3/c1-21(2)14-26-16-25(37-40(26)29-15-24(32)7-4-22(29)3)17-36-30(42)19-39-12-10-38(11-13-39)18-27(41)20-43-28-8-5-23(6-9-28)31(33,34)35/h4-9,15-16,21,27,41H,10-14,17-20H2,1-3H3,(H,36,42)/t27-/m0/s1.

What are the key properties of N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?

N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 605.68 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118131595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).