N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide

C29H44ClF2N3O5Si2 — CID 140760184

IUPACN-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccc(CCl)cc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44ClF2N3O5Si2/c1-27(2,3)41(7,8)38-18-21-23(40-42(9,10)28(4,5)6)29(31,32)25(39-21)35-16-15-22(34-26(35)37)33-24(36)20-13-11-19(17-30)12-14-20/h11-16,21,23,25H,17-18H2,1-10H3,(H,33,34,36,37)/t21-,23-,25-/m1/s1
InChIKeySATIPCJOLYSHMS-GZGNHOFSSA-N
MW644.31 g/mol
LogP7.18
Rot. Bonds9

About N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide

N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide (PubChem CID 140760184) has the molecular formula C29H44ClF2N3O5Si2 and a molecular weight of 644.31 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
PubChem CID140760184
Molecular FormulaC29H44ClF2N3O5Si2
Molecular Weight644.31 g/mol
Exact Mass643.25
IUPAC NameN-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccc(CCl)cc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44ClF2N3O5Si2/c1-27(2,3)41(7,8)38-18-21-23(40-42(9,10)28(4,5)6)29(31,32)25(39-21)35-16-15-22(34-26(35)37)33-24(36)20-13-11-19(17-30)12-14-20/h11-16,21,23,25H,17-18H2,1-10H3,(H,33,34,36,37)/t21-,23-,25-/m1/s1
InChIKeySATIPCJOLYSHMS-GZGNHOFSSA-N
XLogP7.18
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.31
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
CID 137154919
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
CID 155636518
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 141496856
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide?
The IUPAC name of N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide (CID 140760184) is N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccc(CCl)cc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide?
The InChIKey is SATIPCJOLYSHMS-GZGNHOFSSA-N. The full InChI is InChI=1S/C29H44ClF2N3O5Si2/c1-27(2,3)41(7,8)38-18-21-23(40-42(9,10)28(4,5)6)29(31,32)25(39-21)35-16-15-22(34-26(35)37)33-24(36)20-13-11-19(17-30)12-14-20/h11-16,21,23,25H,17-18H2,1-10H3,(H,33,34,36,37)/t21-,23-,25-/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide?
N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide has a molecular weight of 644.31 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 140760184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).