N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide

C31H30F6N2O8 — CID 171125828

IUPACN-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(O[C@H]2[C@@H](O)[C@@H]([C@@H](CNC(=O)C(F)(F)F)NC(=O)C(F)(F)F)O[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30F6N2O8/c1-44-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(45-2)15-11-19)47-25-23(40)24(46-26(25)41)22(39-28(43)31(35,36)37)16-38-27(42)30(32,33)34/h3-15,22-26,40-41H,16H2,1-2H3,(H,38,42)(H,39,43)/t22-,23+,24-,25+,26+/m1/s1
InChIKeyMOYFHIHDGJLCIC-NRWDCXGPSA-N
MW672.58 g/mol
LogP3.18
Rot. Bonds11

About N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide

N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 171125828) has the molecular formula C31H30F6N2O8 and a molecular weight of 672.58 g/mol. Its IUPAC name is N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID171125828
Molecular FormulaC31H30F6N2O8
Molecular Weight672.58 g/mol
Exact Mass672.19
IUPAC NameN-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(O[C@H]2[C@@H](O)[C@@H]([C@@H](CNC(=O)C(F)(F)F)NC(=O)C(F)(F)F)O[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30F6N2O8/c1-44-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(45-2)15-11-19)47-25-23(40)24(46-26(25)41)22(39-28(43)31(35,36)37)16-38-27(42)30(32,33)34/h3-15,22-26,40-41H,16H2,1-2H3,(H,38,42)(H,39,43)/t22-,23+,24-,25+,26+/m1/s1
InChIKeyMOYFHIHDGJLCIC-NRWDCXGPSA-N
XLogP3.18
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.58
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87921579
6-[bis(4-methoxyphenyl)-phenylmethoxy]-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3,5-triol
CID 90975128
(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335
N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide
CID 11104544
(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolane-2,4-diol
CID 171124942
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
CID 10996403
[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102185045
N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide
CID 22869145
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide (CID 171125828) is N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide is COc1ccc(C(O[C@H]2[C@@H](O)[C@@H]([C@@H](CNC(=O)C(F)(F)F)NC(=O)C(F)(F)F)O[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is MOYFHIHDGJLCIC-NRWDCXGPSA-N. The full InChI is InChI=1S/C31H30F6N2O8/c1-44-20-12-8-18(9-13-20)29(17-6-4-3-5-7-17,19-10-14-21(45-2)15-11-19)47-25-23(40)24(46-26(25)41)22(39-28(43)31(35,36)37)16-38-27(42)30(32,33)34/h3-15,22-26,40-41H,16H2,1-2H3,(H,38,42)(H,39,43)/t22-,23+,24-,25+,26+/m1/s1.
What are the key properties of N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?
N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 672.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171125828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).