4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane

C50H73ClF6N10O8 — CID 161436920

About 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane

4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane (PubChem CID 161436920) has the molecular formula C50H73ClF6N10O8 and a molecular weight of 1091.64 g/mol. Its IUPAC name is 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane.

Molecular Properties

• Compound Name: 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
• PubChem CID: 161436920
• Molecular Formula: C50H73ClF6N10O8
• Molecular Weight: 1091.64 g/mol
• Exact Mass: 1090.52
• IUPAC Name: 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
• SMILES: CC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N)CC2)n1.CC(C)(C)OC(=O)c1ccn[nH]1.CCOCC.CCOCC.Nc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)Cl)CC1
• InChI: InChI=1S/C21H26F3N5O3.C13H15ClF3N3O.C8H12N2O2.2C4H10O/c1-20(2,3)32-18(30)17-6-7-29(26-17)19(31)28-10-8-27(9-11-28)13-14-4-5-15(12-16(14)25)21(22,23)24;14-12(21)20-5-3-19(4-6-20)8-9-1-2-10(7-11(9)18)13(15,16)17;1-8(2,3)12-7(11)6-4-5-9-10-6;2*1-3-5-4-2/h4-7,12H,8-11,13,25H2,1-3H3;1-2,7H,3-6,8,18H2;4-5H,1-3H3,(H,9,10);2*3-4H2,1-2H3
• InChIKey: VYTOUQKKFWAAKX-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 216.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.64
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane?

The IUPAC name of 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane (CID 161436920) is 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane.

What is the SMILES notation for 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane?

The canonical SMILES for 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane is CC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N)CC2)n1.CC(C)(C)OC(=O)c1ccn[nH]1.CCOCC.CCOCC.Nc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)Cl)CC1.

What is the InChIKey of 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane?

The InChIKey is VYTOUQKKFWAAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3.C13H15ClF3N3O.C8H12N2O2.2C4H10O/c1-20(2,3)32-18(30)17-6-7-29(26-17)19(31)28-10-8-27(9-11-28)13-14-4-5-15(12-16(14)25)21(22,23)24;14-12(21)20-5-3-19(4-6-20)8-9-1-2-10(7-11(9)18)13(15,16)17;1-8(2,3)12-7(11)6-4-5-9-10-6;2*1-3-5-4-2/h4-7,12H,8-11,13,25H2,1-3H3;1-2,7H,3-6,8,18H2;4-5H,1-3H3,(H,9,10);2*3-4H2,1-2H3.

What are the key properties of 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane?

4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane has a molecular weight of 1091.64 g/mol, XLogP of 9.44, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane is sourced from PubChem (CID 161436920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).