tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide

C59H76ClF4N5O6Si — CID 160769651

About tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide

tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide (PubChem CID 160769651) has the molecular formula C59H76ClF4N5O6Si and a molecular weight of 1090.82 g/mol. Its IUPAC name is tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide
• PubChem CID: 160769651
• Molecular Formula: C59H76ClF4N5O6Si
• Molecular Weight: 1090.82 g/mol
• Exact Mass: 1089.52
• IUPAC Name: tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide
• SMILES: CC(C)(C)OC(=O)C1CCCC(N)C1.CC(C)(C)[Si](C)(C)OCC1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)Cl.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C24H28ClF2NO2Si.C24H27F2N3O2.C11H21NO2/c1-23(2,3)31(4,5)30-16-24(18-9-7-6-8-10-18)14-17(15-28(24)22(25)29)20-13-19(26)11-12-21(20)27;1-28(20-8-5-11-27-14-20)23(31)29-15-17(21-12-19(25)9-10-22(21)26)13-24(29,16-30)18-6-3-2-4-7-18;1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h6-14H,15-16H2,1-5H3;2-4,6-7,9-10,12-13,20,27,30H,5,8,11,14-16H2,1H3;8-9H,4-7,12H2,1-3H3
• InChIKey: RZDJTHDVMUEBMZ-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.82
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide?

The IUPAC name of tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide (CID 160769651) is tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide.

What is the SMILES notation for tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide?

The canonical SMILES for tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide is CC(C)(C)OC(=O)C1CCCC(N)C1.CC(C)(C)[Si](C)(C)OCC1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)Cl.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCCNC1.

What is the InChIKey of tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide?

The InChIKey is RZDJTHDVMUEBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2NO2Si.C24H27F2N3O2.C11H21NO2/c1-23(2,3)31(4,5)30-16-24(18-9-7-6-8-10-18)14-17(15-28(24)22(25)29)20-13-19(26)11-12-21(20)27;1-28(20-8-5-11-27-14-20)23(31)29-15-17(21-12-19(25)9-10-22(21)26)13-24(29,16-30)18-6-3-2-4-7-18;1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h6-14H,15-16H2,1-5H3;2-4,6-7,9-10,12-13,20,27,30H,5,8,11,14-16H2,1H3;8-9H,4-7,12H2,1-3H3.

What are the key properties of tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide?

tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide has a molecular weight of 1090.82 g/mol, XLogP of 12.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminocyclohexane-1-carboxylate;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-3-yl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 160769651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).