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

C41H37F5N2O4 — CID 6683435

IUPACN-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C41H37F5N2O4/c1-24-32(22-48(2)21-25-8-4-3-5-9-25)51-41(52-39(24)28-14-12-26(23-49)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)20-47-40(50)33-34(42)36(44)38(46)37(45)35(33)43/h3-19,24,32,39,41,49H,20-23H2,1-2H3,(H,47,50)/t24-,32+,39?,41+/m0/s1
InChIKeyFLPCTSBCSZZKEG-GIBCXVFRSA-N
MW716.75 g/mol
LogP8.39
Rot. Bonds11

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

N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6683435) has the molecular formula C41H37F5N2O4 and a molecular weight of 716.75 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID6683435
Molecular FormulaC41H37F5N2O4
Molecular Weight716.75 g/mol
Exact Mass716.27
IUPAC NameN-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C41H37F5N2O4/c1-24-32(22-48(2)21-25-8-4-3-5-9-25)51-41(52-39(24)28-14-12-26(23-49)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)20-47-40(50)33-34(42)36(44)38(46)37(45)35(33)43/h3-19,24,32,39,41,49H,20-23H2,1-2H3,(H,47,50)/t24-,32+,39?,41+/m0/s1
InChIKeyFLPCTSBCSZZKEG-GIBCXVFRSA-N
XLogP8.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 6705463
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6685158
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688145
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6686074
[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6689173
1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6683450
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6686082
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 5175379
(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6683436
N-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 5078219
N-[[3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6683409
4-[[2-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6691829

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6683435) is N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1CN(C)Cc1ccccc1.
What is the InChIKey of N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is FLPCTSBCSZZKEG-GIBCXVFRSA-N. The full InChI is InChI=1S/C41H37F5N2O4/c1-24-32(22-48(2)21-25-8-4-3-5-9-25)51-41(52-39(24)28-14-12-26(23-49)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)20-47-40(50)33-34(42)36(44)38(46)37(45)35(33)43/h3-19,24,32,39,41,49H,20-23H2,1-2H3,(H,47,50)/t24-,32+,39?,41+/m0/s1.
What are the key properties of N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 716.75 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6683435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).