(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C30H40F3N3O2Si — CID 69296181

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CCN(CCC[Si](C)(C)C)C[C@@H]1F
InChIInChI=1S/C30H40F3N3O2Si/c1-34(28-13-15-35(20-27(28)33)14-8-16-39(2,3)4)29(38)36-19-22(25-17-24(31)11-12-26(25)32)18-30(36,21-37)23-9-6-5-7-10-23/h5-7,9-12,17-18,27-28,37H,8,13-16,19-21H2,1-4H3/t27-,28-,30+/m0/s1
InChIKeyIZZRBIDGECIBKR-TWLDFKIOSA-N
MW559.75 g/mol
LogP5.74
Rot. Bonds8

About (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 69296181) has the molecular formula C30H40F3N3O2Si and a molecular weight of 559.75 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID69296181
Molecular FormulaC30H40F3N3O2Si
Molecular Weight559.75 g/mol
Exact Mass559.28
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CCN(CCC[Si](C)(C)C)C[C@@H]1F
InChIInChI=1S/C30H40F3N3O2Si/c1-34(28-13-15-35(20-27(28)33)14-8-16-39(2,3)4)29(38)36-19-22(25-17-24(31)11-12-26(25)32)18-30(36,21-37)23-9-6-5-7-10-23/h5-7,9-12,17-18,27-28,37H,8,13-16,19-21H2,1-4H3/t27-,28-,30+/m0/s1
InChIKeyIZZRBIDGECIBKR-TWLDFKIOSA-N
XLogP5.74
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.74
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 (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 69296181) is (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CCN(CCC[Si](C)(C)C)C[C@@H]1F.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is IZZRBIDGECIBKR-TWLDFKIOSA-N. The full InChI is InChI=1S/C30H40F3N3O2Si/c1-34(28-13-15-35(20-27(28)33)14-8-16-39(2,3)4)29(38)36-19-22(25-17-24(31)11-12-26(25)32)18-30(36,21-37)23-9-6-5-7-10-23/h5-7,9-12,17-18,27-28,37H,8,13-16,19-21H2,1-4H3/t27-,28-,30+/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-[(3S,4S)-3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 69296181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).