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

C51H57F7N4O5 — CID 158340362

IUPACN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCOc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.O=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2.C23H27F3N2O3/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;1-22(2,3)27-21(29)28-13-17(14-28)31-20(15-9-11-16(30-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h1-8,17-19,22,25H,9-16H2,(H,33,35);5-12,17,20H,13-14H2,1-4H3,(H,27,29)
InChIKeyGRBYLWFMZQYMSN-UHFFFAOYSA-N
MW939.03 g/mol
LogP11.33
Rot. Bonds10

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

N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 158340362) has the molecular formula C51H57F7N4O5 and a molecular weight of 939.03 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID158340362
Molecular FormulaC51H57F7N4O5
Molecular Weight939.03 g/mol
Exact Mass938.42
IUPAC NameN-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCOc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.O=C(NC12CC3CC(CC(C3)C1)C2)N1CC(OC(c2ccc(F)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N2O2.C23H27F3N2O3/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;1-22(2,3)27-21(29)28-13-17(14-28)31-20(15-9-11-16(30-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h1-8,17-19,22,25H,9-16H2,(H,33,35);5-12,17,20H,13-14H2,1-4H3,(H,27,29)
InChIKeyGRBYLWFMZQYMSN-UHFFFAOYSA-N
XLogP11.33
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.03
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 158340362) is N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[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;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is COc1ccc(C(OC2CN(C(=O)NC(C)(C)C)C2)c2ccccc2C(F)(F)F)cc1.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;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is GRBYLWFMZQYMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O2.C23H27F3N2O3/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;1-22(2,3)27-21(29)28-13-17(14-28)31-20(15-9-11-16(30-4)12-10-15)18-7-5-6-8-19(18)23(24,25)26/h1-8,17-19,22,25H,9-16H2,(H,33,35);5-12,17,20H,13-14H2,1-4H3,(H,27,29).
What are the key properties of N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 939.03 g/mol, XLogP of 11.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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;N-tert-butyl-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 158340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).