N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C40H39F5N2O6 — CID 6684378

IUPACN-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H39F5N2O6/c1-23-30(21-47-14-12-40(13-15-47)50-16-17-51-40)52-39(53-37(23)26-10-8-24(22-48)9-11-26)29-7-3-6-28(19-29)27-5-2-4-25(18-27)20-46-38(49)31-32(41)34(43)36(45)35(44)33(31)42/h2-11,18-19,23,30,37,39,48H,12-17,20-22H2,1H3,(H,46,49)/t23-,30+,37+,39+/m0/s1
InChIKeyUDZUUIAJACKQIT-REBRUYKLSA-N
MW738.75 g/mol
LogP7.10
Rot. Bonds9

About N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6684378) has the molecular formula C40H39F5N2O6 and a molecular weight of 738.75 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID6684378
Molecular FormulaC40H39F5N2O6
Molecular Weight738.75 g/mol
Exact Mass738.27
IUPAC NameN-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H39F5N2O6/c1-23-30(21-47-14-12-40(13-15-47)50-16-17-51-40)52-39(53-37(23)26-10-8-24(22-48)9-11-26)29-7-3-6-28(19-29)27-5-2-4-25(18-27)20-46-38(49)31-32(41)34(43)36(45)35(44)33(31)42/h2-11,18-19,23,30,37,39,48H,12-17,20-22H2,1H3,(H,46,49)/t23-,30+,37+,39+/m0/s1
InChIKeyUDZUUIAJACKQIT-REBRUYKLSA-N
XLogP7.10
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.75
LogP ≤ 57.10
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-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide with MolForge

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Related Compounds

N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 4255469
4-[[3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4101714
N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690081
N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6684381
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6690811
2-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6684386
2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3664062
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684326
6-acetamido-N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6690086
2,3,4,5,6-pentafluoro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6687480
1-[[3-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6684346
N-[[3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3664570

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6684378) is N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is C[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is UDZUUIAJACKQIT-REBRUYKLSA-N. The full InChI is InChI=1S/C40H39F5N2O6/c1-23-30(21-47-14-12-40(13-15-47)50-16-17-51-40)52-39(53-37(23)26-10-8-24(22-48)9-11-26)29-7-3-6-28(19-29)27-5-2-4-25(18-27)20-46-38(49)31-32(41)34(43)36(45)35(44)33(31)42/h2-11,18-19,23,30,37,39,48H,12-17,20-22H2,1H3,(H,46,49)/t23-,30+,37+,39+/m0/s1.
What are the key properties of N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?
N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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 738.75 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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 6684378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).