N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

C41H31F5N2O5S — CID 6692904

IUPACN-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@@H]1[C@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)O[C@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C41H31F5N2O5S/c1-22-29(21-54-41-48-36(24-9-4-2-5-10-24)38(53-41)25-11-6-3-7-12-25)51-40(52-37(22)26-17-15-23(20-49)16-18-26)27-13-8-14-28(19-27)47-39(50)30-31(42)33(44)35(46)34(45)32(30)43/h2-19,22,29,37,40,49H,20-21H2,1H3,(H,47,50)/t22-,29+,37+,40+/m1/s1
InChIKeyDIVJXMOTXQVUQA-JKHPLHQQSA-N
MW758.77 g/mol
LogP10.03
Rot. Bonds10

About N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6692904) has the molecular formula C41H31F5N2O5S and a molecular weight of 758.77 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID6692904
Molecular FormulaC41H31F5N2O5S
Molecular Weight758.77 g/mol
Exact Mass758.19
IUPAC NameN-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@@H]1[C@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)O[C@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C41H31F5N2O5S/c1-22-29(21-54-41-48-36(24-9-4-2-5-10-24)38(53-41)25-11-6-3-7-12-25)51-40(52-37(22)26-17-15-23(20-49)16-18-26)27-13-8-14-28(19-27)47-39(50)30-31(42)33(44)35(46)34(45)32(30)43/h2-19,22,29,37,40,49H,20-21H2,1H3,(H,47,50)/t22-,29+,37+,40+/m1/s1
InChIKeyDIVJXMOTXQVUQA-JKHPLHQQSA-N
XLogP10.03
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.77
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide with MolForge

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Related Compounds

1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3402597
2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6688076
[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6687156
N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680754
1-(1-adamantyl)-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5097585
[4-[(4R,5R,6S)-2-(3-aminophenyl)-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680762
2-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6687166
2,3,4,5,6-pentafluoro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4277563
2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4186295
1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6687197
1-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705100
2,2,2-trichloro-N-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6705085

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 6692904) is N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is C[C@@H]1[C@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)O[C@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is DIVJXMOTXQVUQA-JKHPLHQQSA-N. The full InChI is InChI=1S/C41H31F5N2O5S/c1-22-29(21-54-41-48-36(24-9-4-2-5-10-24)38(53-41)25-11-6-3-7-12-25)51-40(52-37(22)26-17-15-23(20-49)16-18-26)27-13-8-14-28(19-27)47-39(50)30-31(42)33(44)35(46)34(45)32(30)43/h2-19,22,29,37,40,49H,20-21H2,1H3,(H,47,50)/t22-,29+,37+,40+/m1/s1.
What are the key properties of N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 758.77 g/mol, XLogP of 10.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6692904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).