N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide

C41H50F3N3O9Si — CID 142377460

IUPACN-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@@]2(CCCNC(=O)C(F)(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H50F3N3O9Si/c1-38(2,3)57(6,7)56-33-34(49)39(23-11-24-45-36(50)41(42,43)44,55-35(33)47-25-22-32(48)46-37(47)51)26-54-40(27-12-9-8-10-13-27,28-14-18-30(52-4)19-15-28)29-16-20-31(53-5)21-17-29/h8-10,12-22,25,33-35,49H,11,23-24,26H2,1-7H3,(H,45,50)(H,46,48,51)/t33-,34+,35-,39-/m1/s1
InChIKeyNQWJFKREVRLQMC-BQFNBOMDSA-N
MW813.94 g/mol
LogP6.04
Rot. Bonds15

About N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 142377460) has the molecular formula C41H50F3N3O9Si and a molecular weight of 813.94 g/mol. Its IUPAC name is N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID142377460
Molecular FormulaC41H50F3N3O9Si
Molecular Weight813.94 g/mol
Exact Mass813.33
IUPAC NameN-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@@]2(CCCNC(=O)C(F)(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H50F3N3O9Si/c1-38(2,3)57(6,7)56-33-34(49)39(23-11-24-45-36(50)41(42,43)44,55-35(33)47-25-22-32(48)46-37(47)51)26-54-40(27-12-9-8-10-13-27,28-14-18-30(52-4)19-15-28)29-16-20-31(53-5)21-17-29/h8-10,12-22,25,33-35,49H,11,23-24,26H2,1-7H3,(H,45,50)(H,46,48,51)/t33-,34+,35-,39-/m1/s1
InChIKeyNQWJFKREVRLQMC-BQFNBOMDSA-N
XLogP6.04
TPSA150.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.94
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1-[(5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146157216
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 10652222
1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 58388672
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate
CID 10930744
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10995850
N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
CID 57288277
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione
CID 155680972
1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 59419888
1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethylamino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 170586994
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 14606957
1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068671

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide (CID 142377460) is N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@@]2(CCCNC(=O)C(F)(F)F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is NQWJFKREVRLQMC-BQFNBOMDSA-N. The full InChI is InChI=1S/C41H50F3N3O9Si/c1-38(2,3)57(6,7)56-33-34(49)39(23-11-24-45-36(50)41(42,43)44,55-35(33)47-25-22-32(48)46-37(47)51)26-54-40(27-12-9-8-10-13-27,28-14-18-30(52-4)19-15-28)29-16-20-31(53-5)21-17-29/h8-10,12-22,25,33-35,49H,11,23-24,26H2,1-7H3,(H,45,50)(H,46,48,51)/t33-,34+,35-,39-/m1/s1.
What are the key properties of N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 813.94 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142377460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).