N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide

C42H60F13N3O5Si2 — CID 56931116

IUPACN-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide
SMILESCC(C)[Si](OC[C@H]1O[C@@H](n2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C42H60F13N3O5Si2/c1-23(2)64(24(3)4,25(5)6)61-22-32-31(63-65(26(7)8,27(9)10)28(11)12)20-33(62-32)58-21-30(34(57-36(58)60)56-35(59)29-16-14-13-15-17-29)18-19-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h13-17,21,23-28,31-33H,18-20,22H2,1-12H3,(H,56,57,59,60)/t31-,32+,33+/m0/s1
InChIKeyFWWLNQDIOVJPQW-WIHCDAFUSA-N
MW990.10 g/mol
LogP13.21
Rot. Bonds21

About N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide

N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide (PubChem CID 56931116) has the molecular formula C42H60F13N3O5Si2 and a molecular weight of 990.10 g/mol. Its IUPAC name is N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide
PubChem CID56931116
Molecular FormulaC42H60F13N3O5Si2
Molecular Weight990.10 g/mol
Exact Mass989.39
IUPAC NameN-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide
SMILESCC(C)[Si](OC[C@H]1O[C@@H](n2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C42H60F13N3O5Si2/c1-23(2)64(24(3)4,25(5)6)61-22-32-31(63-65(26(7)8,27(9)10)28(11)12)20-33(62-32)58-21-30(34(57-36(58)60)56-35(59)29-16-14-13-15-17-29)18-19-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h13-17,21,23-28,31-33H,18-20,22H2,1-12H3,(H,56,57,59,60)/t31-,32+,33+/m0/s1
InChIKeyFWWLNQDIOVJPQW-WIHCDAFUSA-N
XLogP13.21
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.10
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70645203
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
5-methyl-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10875358
N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70451733
[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
CID 67465679
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide (CID 56931116) is N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide is CC(C)[Si](OC[C@H]1O[C@@H](n2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide?
The InChIKey is FWWLNQDIOVJPQW-WIHCDAFUSA-N. The full InChI is InChI=1S/C42H60F13N3O5Si2/c1-23(2)64(24(3)4,25(5)6)61-22-32-31(63-65(26(7)8,27(9)10)28(11)12)20-33(62-32)58-21-30(34(57-36(58)60)56-35(59)29-16-14-13-15-17-29)18-19-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h13-17,21,23-28,31-33H,18-20,22H2,1-12H3,(H,56,57,59,60)/t31-,32+,33+/m0/s1.
What are the key properties of N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide?
N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide has a molecular weight of 990.10 g/mol, XLogP of 13.21, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1-[(2R,4S,5R)-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 56931116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).