(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide

C30H49ClF3N3O4Si — CID 66783446

IUPAC(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(CCCN1CCC2(CC2)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)[C@H](C)Nc1ccc(C(F)(F)F)c(Cl)c1)OC
InChIInChI=1S/C30H49ClF3N3O4Si/c1-21(35-22-10-11-23(24(31)18-22)30(32,33)34)27(38)37(20-26(39-5)40-6)16-9-15-36-17-14-29(12-13-29)25(19-36)41-42(7,8)28(2,3)4/h10-11,18,21,25-26,35H,9,12-17,19-20H2,1-8H3/t21-,25+/m0/s1
InChIKeyZYNRABVXIFSITL-SQJMNOBHSA-N
MW636.27 g/mol
LogP6.87
Rot. Bonds13

About (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide

(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 66783446) has the molecular formula C30H49ClF3N3O4Si and a molecular weight of 636.27 g/mol. Its IUPAC name is (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide
PubChem CID66783446
Molecular FormulaC30H49ClF3N3O4Si
Molecular Weight636.27 g/mol
Exact Mass635.31
IUPAC Name(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(CCCN1CCC2(CC2)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)[C@H](C)Nc1ccc(C(F)(F)F)c(Cl)c1)OC
InChIInChI=1S/C30H49ClF3N3O4Si/c1-21(35-22-10-11-23(24(31)18-22)30(32,33)34)27(38)37(20-26(39-5)40-6)16-9-15-36-17-14-29(12-13-29)25(19-36)41-42(7,8)28(2,3)4/h10-11,18,21,25-26,35H,9,12-17,19-20H2,1-8H3/t21-,25+/m0/s1
InChIKeyZYNRABVXIFSITL-SQJMNOBHSA-N
XLogP6.87
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide (CID 66783446) is (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide is COC(CN(CCCN1CCC2(CC2)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)[C@H](C)Nc1ccc(C(F)(F)F)c(Cl)c1)OC.
What is the InChIKey of (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is ZYNRABVXIFSITL-SQJMNOBHSA-N. The full InChI is InChI=1S/C30H49ClF3N3O4Si/c1-21(35-22-10-11-23(24(31)18-22)30(32,33)34)27(38)37(20-26(39-5)40-6)16-9-15-36-17-14-29(12-13-29)25(19-36)41-42(7,8)28(2,3)4/h10-11,18,21,25-26,35H,9,12-17,19-20H2,1-8H3/t21-,25+/m0/s1.
What are the key properties of (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide?
(2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 636.27 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-[3-chloro-4-(trifluoromethyl)anilino]-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 66783446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).