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

C30H41F2N3O2Si — CID 10098834

IUPAC5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H41F2N3O2Si/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/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3
InChIKeyFSOQTVOUCQDQLR-UHFFFAOYSA-N
MW541.76 g/mol
LogP6.38
Rot. Bonds6

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

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide (PubChem CID 10098834) has the molecular formula C30H41F2N3O2Si and a molecular weight of 541.76 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
PubChem CID10098834
Molecular FormulaC30H41F2N3O2Si
Molecular Weight541.76 g/mol
Exact Mass541.29
IUPAC Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H41F2N3O2Si/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/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3
InChIKeyFSOQTVOUCQDQLR-UHFFFAOYSA-N
XLogP6.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide (CID 10098834) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The InChIKey is FSOQTVOUCQDQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O2Si/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/h7-13,18-19,25,33H,14-17,20-21H2,1-6H3.
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide has a molecular weight of 541.76 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10098834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).