N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide

C20H31ClN4O2Si — CID 86708495

IUPACN-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31ClN4O2Si/c1-13(26)24-16-7-8-25(12-18(16)27-28(5,6)20(2,3)4)17-10-14(11-22)9-15(23)19(17)21/h9-10,16,18H,7-8,12,23H2,1-6H3,(H,24,26)/t16-,18-/m1/s1
InChIKeyQQCSAGCPCZSRQU-SJLPKXTDSA-N
MW423.03 g/mol
LogP3.90
Rot. Bonds4

About N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide

N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide (PubChem CID 86708495) has the molecular formula C20H31ClN4O2Si and a molecular weight of 423.03 g/mol. Its IUPAC name is N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide
PubChem CID86708495
Molecular FormulaC20H31ClN4O2Si
Molecular Weight423.03 g/mol
Exact Mass422.19
IUPAC NameN-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31ClN4O2Si/c1-13(26)24-16-7-8-25(12-18(16)27-28(5,6)20(2,3)4)17-10-14(11-22)9-15(23)19(17)21/h9-10,16,18H,7-8,12,23H2,1-6H3,(H,24,26)/t16-,18-/m1/s1
InChIKeyQQCSAGCPCZSRQU-SJLPKXTDSA-N
XLogP3.90
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.03
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide (CID 86708495) is N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide?
The InChIKey is QQCSAGCPCZSRQU-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H31ClN4O2Si/c1-13(26)24-16-7-8-25(12-18(16)27-28(5,6)20(2,3)4)17-10-14(11-22)9-15(23)19(17)21/h9-10,16,18H,7-8,12,23H2,1-6H3,(H,24,26)/t16-,18-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide?
N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide has a molecular weight of 423.03 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]acetamide is sourced from PubChem (CID 86708495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).