2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate

C42H39F3N2O11 — CID 59154077

IUPAC2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C(OCCC(=O)OCC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(CO)cc2)cc1
InChIInChI=1S/C42H39F3N2O11/c1-54-32-18-16-31(17-19-32)42(29-10-6-3-7-11-29,30-14-12-27(24-48)13-15-30)57-25-33-36(51)37(55-23-21-35(50)56-26-41(43,44)45)39(58-33)46-22-20-34(49)47(40(46)53)38(52)28-8-4-2-5-9-28/h2-20,22,33,36-37,39,48,51H,21,23-26H2,1H3/t33-,36+,37?,39-,42?/m1/s1
InChIKeyPJGFHJRPDMNJST-RHEBPQQPSA-N
MW804.77 g/mol
LogP4.35
Rot. Bonds15

About 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate

2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate (PubChem CID 59154077) has the molecular formula C42H39F3N2O11 and a molecular weight of 804.77 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
PubChem CID59154077
Molecular FormulaC42H39F3N2O11
Molecular Weight804.77 g/mol
Exact Mass804.25
IUPAC Name2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C(OCCC(=O)OCC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(CO)cc2)cc1
InChIInChI=1S/C42H39F3N2O11/c1-54-32-18-16-31(17-19-32)42(29-10-6-3-7-11-29,30-14-12-27(24-48)13-15-30)57-25-33-36(51)37(55-23-21-35(50)56-26-41(43,44)45)39(58-33)46-22-20-34(49)47(40(46)53)38(52)28-8-4-2-5-9-28/h2-20,22,33,36-37,39,48,51H,21,23-26H2,1H3/t33-,36+,37?,39-,42?/m1/s1
InChIKeyPJGFHJRPDMNJST-RHEBPQQPSA-N
XLogP4.35
TPSA164.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.77
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-hexadecoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione
CID 147067756
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
CID 67438186
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 126969888
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen
CID 161496548
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 161359293

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate (CID 59154077) is 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C(OCCC(=O)OCC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(CO)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate?
The InChIKey is PJGFHJRPDMNJST-RHEBPQQPSA-N. The full InChI is InChI=1S/C42H39F3N2O11/c1-54-32-18-16-31(17-19-32)42(29-10-6-3-7-11-29,30-14-12-27(24-48)13-15-30)57-25-33-36(51)37(55-23-21-35(50)56-26-41(43,44)45)39(58-33)46-22-20-34(49)47(40(46)53)38(52)28-8-4-2-5-9-28/h2-20,22,33,36-37,39,48,51H,21,23-26H2,1H3/t33-,36+,37?,39-,42?/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate?
2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate has a molecular weight of 804.77 g/mol, XLogP of 4.35, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate is sourced from PubChem (CID 59154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).