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

C31H42F2N2O2Si — CID 71186984

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide
SMILESCN(C(=O)C1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C31H42F2N2O2Si/c1-30(2,3)38(5,6)37-21-31(23-10-8-7-9-11-23)20-22(26-19-24(32)12-13-28(26)33)18-27(31)29(36)35(4)25-14-16-34-17-15-25/h7-13,19-20,25,27,34H,14-18,21H2,1-6H3
InChIKeyGPBQLYUUGQBWDL-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.54
Rot. Bonds7

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

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide (PubChem CID 71186984) has the molecular formula C31H42F2N2O2Si and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide
PubChem CID71186984
Molecular FormulaC31H42F2N2O2Si
Molecular Weight540.77 g/mol
Exact Mass540.30
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide
SMILESCN(C(=O)C1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1
InChIInChI=1S/C31H42F2N2O2Si/c1-30(2,3)38(5,6)37-21-31(23-10-8-7-9-11-23)20-22(26-19-24(32)12-13-28(26)33)18-27(31)29(36)35(4)25-14-16-34-17-15-25/h7-13,19-20,25,27,34H,14-18,21H2,1-6H3
InChIKeyGPBQLYUUGQBWDL-UHFFFAOYSA-N
XLogP6.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.54
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 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide (CID 71186984) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide is CN(C(=O)C1CC(c2cc(F)ccc2F)=CC1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCNCC1.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide?
The InChIKey is GPBQLYUUGQBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O2Si/c1-30(2,3)38(5,6)37-21-31(23-10-8-7-9-11-23)20-22(26-19-24(32)12-13-28(26)33)18-27(31)29(36)35(4)25-14-16-34-17-15-25/h7-13,19-20,25,27,34H,14-18,21H2,1-6H3.
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide has a molecular weight of 540.77 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-ylcyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 71186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).