N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

C31H33F3N6O3 — CID 70842335

About N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 70842335) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
• PubChem CID: 70842335
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
• SMILES: CC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)Nc4cc(CO)cc(C(F)(F)F)c4)c4ccccc4)CC3)cc2)c1=O
• InChI: InChI=1S/C31H33F3N6O3/c1-21(2)40-30(43)39(20-35-40)27-10-8-26(9-11-27)37-12-14-38(15-13-37)28(23-6-4-3-5-7-23)29(42)36-25-17-22(19-41)16-24(18-25)31(32,33)34/h3-11,16-18,20-21,28,41H,12-15,19H2,1-2H3,(H,36,42)
• InChIKey: DVIUCALCAZBHQB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?

The IUPAC name of N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 70842335) is N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

What is the SMILES notation for N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?

The canonical SMILES for N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is CC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)Nc4cc(CO)cc(C(F)(F)F)c4)c4ccccc4)CC3)cc2)c1=O.

What is the InChIKey of N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?

The InChIKey is DVIUCALCAZBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-21(2)40-30(43)39(20-35-40)27-10-8-26(9-11-27)37-12-14-38(15-13-37)28(23-6-4-3-5-7-23)29(42)36-25-17-22(19-41)16-24(18-25)31(32,33)34/h3-11,16-18,20-21,28,41H,12-15,19H2,1-2H3,(H,36,42).

What are the key properties of N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?

N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 594.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 70842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).