N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C29H33F3N2O3 — CID 69031501

IUPACN-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCOc1ccc(C(OC2CN(C(=O)NC3C4CC5CC(C4)CC3C5)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H33F3N2O3/c1-36-22-8-6-19(7-9-22)27(24-4-2-3-5-25(24)29(30,31)32)37-23-15-34(16-23)28(35)33-26-20-11-17-10-18(13-20)14-21(26)12-17/h2-9,17-18,20-21,23,26-27H,10-16H2,1H3,(H,33,35)
InChIKeyLBFCTOQYNOJTPC-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.04
Rot. Bonds6

About N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 69031501) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID69031501
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCOc1ccc(C(OC2CN(C(=O)NC3C4CC5CC(C4)CC3C5)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H33F3N2O3/c1-36-22-8-6-19(7-9-22)27(24-4-2-3-5-25(24)29(30,31)32)37-23-15-34(16-23)28(35)33-26-20-11-17-10-18(13-20)14-21(26)12-17/h2-9,17-18,20-21,23,26-27H,10-16H2,1H3,(H,33,35)
InChIKeyLBFCTOQYNOJTPC-UHFFFAOYSA-N
XLogP6.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 69031501) is N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is COc1ccc(C(OC2CN(C(=O)NC3C4CC5CC(C4)CC3C5)C2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is LBFCTOQYNOJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-36-22-8-6-19(7-9-22)27(24-4-2-3-5-25(24)29(30,31)32)37-23-15-34(16-23)28(35)33-26-20-11-17-10-18(13-20)14-21(26)12-17/h2-9,17-18,20-21,23,26-27H,10-16H2,1H3,(H,33,35).
What are the key properties of N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 69031501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).