(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

C31H37BrF3N5O2Si — CID 150879483

IUPAC(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESC[Si](C)(C)CCOCn1cc(-c2nc(N[C@H]3C[C@@H](O)CN(Cc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C31H37BrF3N5O2Si/c1-43(2,3)12-11-42-20-40-19-26(25-10-9-22(32)13-28(25)40)29-27(31(33,34)35)15-36-30(38-29)37-23-14-24(41)18-39(17-23)16-21-7-5-4-6-8-21/h4-10,13,15,19,23-24,41H,11-12,14,16-18,20H2,1-3H3,(H,36,37,38)/t23-,24+/m0/s1
InChIKeyKVSCHCUTMAEDOO-BJKOFHAPSA-N
MW676.65 g/mol
LogP7.24
Rot. Bonds10

About (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 150879483) has the molecular formula C31H37BrF3N5O2Si and a molecular weight of 676.65 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
PubChem CID150879483
Molecular FormulaC31H37BrF3N5O2Si
Molecular Weight676.65 g/mol
Exact Mass675.19
IUPAC Name(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESC[Si](C)(C)CCOCn1cc(-c2nc(N[C@H]3C[C@@H](O)CN(Cc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C31H37BrF3N5O2Si/c1-43(2,3)12-11-42-20-40-19-26(25-10-9-22(32)13-28(25)40)29-27(31(33,34)35)15-36-30(38-29)37-23-14-24(41)18-39(17-23)16-21-7-5-4-6-8-21/h4-10,13,15,19,23-24,41H,11-12,14,16-18,20H2,1-3H3,(H,36,37,38)/t23-,24+/m0/s1
InChIKeyKVSCHCUTMAEDOO-BJKOFHAPSA-N
XLogP7.24
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 150879483) is (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is C[Si](C)(C)CCOCn1cc(-c2nc(N[C@H]3C[C@@H](O)CN(Cc4ccccc4)C3)ncc2C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The InChIKey is KVSCHCUTMAEDOO-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H37BrF3N5O2Si/c1-43(2,3)12-11-42-20-40-19-26(25-10-9-22(32)13-28(25)40)29-27(31(33,34)35)15-36-30(38-29)37-23-14-24(41)18-39(17-23)16-21-7-5-4-6-8-21/h4-10,13,15,19,23-24,41H,11-12,14,16-18,20H2,1-3H3,(H,36,37,38)/t23-,24+/m0/s1.
What are the key properties of (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 676.65 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 150879483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).