2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C41H42F5N3O4 — CID 6701460

IUPAC2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC[C@H]4CN4CCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C41H42F5N3O4/c42-35-34(36(43)38(45)39(46)37(35)44)40(51)47-21-26-6-3-7-28(18-26)29-8-4-9-30(19-29)41-52-32(20-33(53-41)27-13-11-25(24-50)12-14-27)23-49-17-5-10-31(49)22-48-15-1-2-16-48/h3-4,6-9,11-14,18-19,31-33,41,50H,1-2,5,10,15-17,20-24H2,(H,47,51)/t31-,32+,33-,41-/m0/s1
InChIKeyYTAWVCIOUKMFIL-ORSSXWMVSA-N
MW735.79 g/mol
LogP7.58
Rot. Bonds11

About 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6701460) has the molecular formula C41H42F5N3O4 and a molecular weight of 735.79 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
PubChem CID6701460
Molecular FormulaC41H42F5N3O4
Molecular Weight735.79 g/mol
Exact Mass735.31
IUPAC Name2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC[C@H]4CN4CCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C41H42F5N3O4/c42-35-34(36(43)38(45)39(46)37(35)44)40(51)47-21-26-6-3-7-28(18-26)29-8-4-9-30(19-29)41-52-32(20-33(53-41)27-13-11-25(24-50)12-14-27)23-49-17-5-10-31(49)22-48-15-1-2-16-48/h3-4,6-9,11-14,18-19,31-33,41,50H,1-2,5,10,15-17,20-24H2,(H,47,51)/t31-,32+,33-,41-/m0/s1
InChIKeyYTAWVCIOUKMFIL-ORSSXWMVSA-N
XLogP7.58
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.79
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 3545958
1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5223283
4-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6695972
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6695944
N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6699260
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6696406
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6701417
N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700035
[4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6695916
N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6699708
N'-hydroxy-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672750
N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 3320125

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6701460) is 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC[C@H]4CN4CCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The InChIKey is YTAWVCIOUKMFIL-ORSSXWMVSA-N. The full InChI is InChI=1S/C41H42F5N3O4/c42-35-34(36(43)38(45)39(46)37(35)44)40(51)47-21-26-6-3-7-28(18-26)29-8-4-9-30(19-29)41-52-32(20-33(53-41)27-13-11-25(24-50)12-14-27)23-49-17-5-10-31(49)22-48-15-1-2-16-48/h3-4,6-9,11-14,18-19,31-33,41,50H,1-2,5,10,15-17,20-24H2,(H,47,51)/t31-,32+,33-,41-/m0/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 735.79 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6701460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).