N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide

C40H40F4N2O4 — CID 4244949

IUPACN-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)c(F)c2F)cc1
InChIInChI=1S/C40H40F4N2O4/c41-31-33(43)38(50-30-7-3-24(4-8-30)40(48)46-36-27-15-21-10-22(17-27)18-28(36)16-21)34(44)32(42)37(31)49-29-5-1-23(2-6-29)39(47)45-35-25-11-19-9-20(13-25)14-26(35)12-19/h1-8,19-22,25-28,35-36H,9-18H2,(H,45,47)(H,46,48)
InChIKeyHXLRDZNTBBMRIW-UHFFFAOYSA-N
MW688.76 g/mol
LogP8.94
Rot. Bonds8

About N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide

N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide (PubChem CID 4244949) has the molecular formula C40H40F4N2O4 and a molecular weight of 688.76 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide
PubChem CID4244949
Molecular FormulaC40H40F4N2O4
Molecular Weight688.76 g/mol
Exact Mass688.29
IUPAC NameN-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)c(F)c2F)cc1
InChIInChI=1S/C40H40F4N2O4/c41-31-33(43)38(50-30-7-3-24(4-8-30)40(48)46-36-27-15-21-10-22(17-27)18-28(36)16-21)34(44)32(42)37(31)49-29-5-1-23(2-6-29)39(47)45-35-25-11-19-9-20(13-25)14-26(35)12-19/h1-8,19-22,25-28,35-36H,9-18H2,(H,45,47)(H,46,48)
InChIKeyHXLRDZNTBBMRIW-UHFFFAOYSA-N
XLogP8.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-adamantyl)-3,5-dimethylbenzamide
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1-[4-(2-adamantylcarbamoyl)phenyl]piperidine-4-carboxylic acid
CID 23655014
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N-(2-adamantyl)-4-(1H-imidazol-5-yl)benzamide
CID 141106162
N-(2-adamantyl)-3-bromobenzamide
CID 771513
4-(4-fluorophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383576
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CID 59143693
N-(2-adamantyl)-3-benzamido-4-methylbenzamide
CID 78862723

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide?
The IUPAC name of N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide (CID 4244949) is N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide.
What is the SMILES notation for N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide?
The canonical SMILES for N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide is O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)c(F)c2F)cc1.
What is the InChIKey of N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide?
The InChIKey is HXLRDZNTBBMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N2O4/c41-31-33(43)38(50-30-7-3-24(4-8-30)40(48)46-36-27-15-21-10-22(17-27)18-28(36)16-21)34(44)32(42)37(31)49-29-5-1-23(2-6-29)39(47)45-35-25-11-19-9-20(13-25)14-26(35)12-19/h1-8,19-22,25-28,35-36H,9-18H2,(H,45,47)(H,46,48).
What are the key properties of N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide?
N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide has a molecular weight of 688.76 g/mol, XLogP of 8.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide is sourced from PubChem (CID 4244949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).