N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C42H39F3N4O8 — CID 70451681

IUPACN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C=CC(N)C(=O)C(F)(F)F)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1
InChIInChI=1S/C42H39F3N4O8/c1-55-30-18-14-28(15-19-30)41(27-11-7-4-8-12-27,29-16-20-31(56-2)21-17-29)37(52)35-33(50)23-34(57-35)49-24-26(13-22-32(46)36(51)42(43,44)45)38(48-40(49)54)47-39(53)25-9-5-3-6-10-25/h3-22,24,32-35,37,50,52H,23,46H2,1-2H3,(H,47,48,53,54)/t32?,33-,34+,35-,37?/m0/s1
InChIKeyWQSCBWUENWIQGP-YTWUAZQNSA-N
MW784.79 g/mol
LogP5.03
Rot. Bonds13

About N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 70451681) has the molecular formula C42H39F3N4O8 and a molecular weight of 784.79 g/mol. Its IUPAC name is N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID70451681
Molecular FormulaC42H39F3N4O8
Molecular Weight784.79 g/mol
Exact Mass784.27
IUPAC NameN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C=CC(N)C(=O)C(F)(F)F)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1
InChIInChI=1S/C42H39F3N4O8/c1-55-30-18-14-28(15-19-30)41(27-11-7-4-8-12-27,29-16-20-31(56-2)21-17-29)37(52)35-33(50)23-34(57-35)49-24-26(13-22-32(46)36(51)42(43,44)45)38(48-40(49)54)47-39(53)25-9-5-3-6-10-25/h3-22,24,32-35,37,50,52H,23,46H2,1-2H3,(H,47,48,53,54)/t32?,33-,34+,35-,37?/m0/s1
InChIKeyWQSCBWUENWIQGP-YTWUAZQNSA-N
XLogP5.03
TPSA175.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

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
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 70153151
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
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-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 21051769
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione
CID 102403844
[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate
CID 10873810
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 146242415
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 70451681) is N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C=CC(N)C(=O)C(F)(F)F)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1.
What is the InChIKey of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is WQSCBWUENWIQGP-YTWUAZQNSA-N. The full InChI is InChI=1S/C42H39F3N4O8/c1-55-30-18-14-28(15-19-30)41(27-11-7-4-8-12-27,29-16-20-31(56-2)21-17-29)37(52)35-33(50)23-34(57-35)49-24-26(13-22-32(46)36(51)42(43,44)45)38(48-40(49)54)47-39(53)25-9-5-3-6-10-25/h3-22,24,32-35,37,50,52H,23,46H2,1-2H3,(H,47,48,53,54)/t32?,33-,34+,35-,37?/m0/s1.
What are the key properties of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 784.79 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 70451681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).