2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C65H91F4N5O7Si2 — CID 162210783

IUPAC2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC=O.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCC(CCO)CC1.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H41F2N3O2Si.C27H32F2N2O3.C8H18O2Si/c1-29(2,3)38(5,6)37-21-30(23-10-8-7-9-11-23)19-22(26-18-24(31)12-13-27(26)32)20-35(30)28(36)34(4)25-14-16-33-17-15-25;1-30(23-10-7-19(8-11-23)13-14-32)26(34)31-17-20(24-15-22(28)9-12-25(24)29)16-27(31,18-33)21-5-3-2-4-6-21;1-8(2,3)11(4,5)10-7-6-9/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3;2-6,9,12,15-16,19,23,32-33H,7-8,10-11,13-14,17-18H2,1H3;6H,7H2,1-5H3
InChIKeyZSUVHBVGMDMGRG-UHFFFAOYSA-N
MW1186.63 g/mol
LogP13.14
Rot. Bonds15

About 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 162210783) has the molecular formula C65H91F4N5O7Si2 and a molecular weight of 1186.63 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID162210783
Molecular FormulaC65H91F4N5O7Si2
Molecular Weight1186.63 g/mol
Exact Mass1185.64
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC=O.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCC(CCO)CC1.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H41F2N3O2Si.C27H32F2N2O3.C8H18O2Si/c1-29(2,3)38(5,6)37-21-30(23-10-8-7-9-11-23)19-22(26-18-24(31)12-13-27(26)32)20-35(30)28(36)34(4)25-14-16-33-17-15-25;1-30(23-10-7-19(8-11-23)13-14-32)26(34)31-17-20(24-15-22(28)9-12-25(24)29)16-27(31,18-33)21-5-3-2-4-6-21;1-8(2,3)11(4,5)10-7-6-9/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3;2-6,9,12,15-16,19,23,32-33H,7-8,10-11,13-14,17-18H2,1H3;6H,7H2,1-5H3
InChIKeyZSUVHBVGMDMGRG-UHFFFAOYSA-N
XLogP13.14
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.63
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 162210783) is 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CC(C)(C)[Si](C)(C)OCC=O.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCC(CCO)CC1.CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is ZSUVHBVGMDMGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O2Si.C27H32F2N2O3.C8H18O2Si/c1-29(2,3)38(5,6)37-21-30(23-10-8-7-9-11-23)19-22(26-18-24(31)12-13-27(26)32)20-35(30)28(36)34(4)25-14-16-33-17-15-25;1-30(23-10-7-19(8-11-23)13-14-32)26(34)31-17-20(24-15-22(28)9-12-25(24)29)16-27(31,18-33)21-5-3-2-4-6-21;1-8(2,3)11(4,5)10-7-6-9/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3;2-6,9,12,15-16,19,23,32-33H,7-8,10-11,13-14,17-18H2,1H3;6H,7H2,1-5H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 1186.63 g/mol, XLogP of 13.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide;3-(2,5-difluorophenyl)-N-[4-(2-hydroxyethyl)cyclohexyl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 162210783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).