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

C28H30F4N2O2 — CID 11167996

IUPACN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35)
InChIKeyJWESBCIKCOHJSY-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.31
Rot. Bonds5

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

N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11167996) has the molecular formula C28H30F4N2O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11167996
Molecular FormulaC28H30F4N2O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35)
InChIKeyJWESBCIKCOHJSY-UHFFFAOYSA-N
XLogP6.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11167996) is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is JWESBCIKCOHJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O2/c29-21-7-5-20(6-8-21)25(23-3-1-2-4-24(23)28(30,31)32)36-22-15-34(16-22)26(35)33-27-12-17-9-18(13-27)11-19(10-17)14-27/h1-8,17-19,22,25H,9-16H2,(H,33,35).
What are the key properties of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11167996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).