tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde

C51H59F3N8O9 — CID 159545341

About tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159545341) has the molecular formula C51H59F3N8O9 and a molecular weight of 986.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159545341
• Molecular Formula: C51H59F3N8O9
• Molecular Weight: 986.08 g/mol
• Exact Mass: 985.44
• IUPAC Name: tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde
• SMILES: COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C26H30N4O5.C21H22N4O3.C2HF3O.C2H6/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4;1-28-20-4-2-3-15(9-20)12-24-13-19(14-26)25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17;3-2(4,5)1-6;1-2/h5-13,15,22,31H,14,16-17H2,1-4H3;2-11,19,26H,12-14H2,1H3,(H,22,23);1H;1-2H3/i;;;1D
• InChIKey: MESPJTHWUCFKBL-PBJKEDEQSA-N
• XLogP: 8.81
• TPSA: 195.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.08
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde (CID 159545341) is tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde is COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is MESPJTHWUCFKBL-PBJKEDEQSA-N. The full InChI is InChI=1S/C26H30N4O5.C21H22N4O3.C2HF3O.C2H6/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4;1-28-20-4-2-3-15(9-20)12-24-13-19(14-26)25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17;3-2(4,5)1-6;1-2/h5-13,15,22,31H,14,16-17H2,1-4H3;2-11,19,26H,12-14H2,1H3,(H,22,23);1H;1-2H3/i;;;1D.

What are the key properties of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 986.08 g/mol, XLogP of 8.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).