N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C22H23ClF4N2O2 — CID 11259675

IUPACN-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C22H23ClF4N2O2/c1-21(2,3)28-20(30)29-11-16(12-29)31-19(13-4-6-14(23)7-5-13)17-9-8-15(24)10-18(17)22(25,26)27/h4-10,16,19H,11-12H2,1-3H3,(H,28,30)
InChIKeyQLFCAMOXLZVIQX-UHFFFAOYSA-N
MW458.88 g/mol
LogP5.80
Rot. Bonds4

About N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11259675) has the molecular formula C22H23ClF4N2O2 and a molecular weight of 458.88 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11259675
Molecular FormulaC22H23ClF4N2O2
Molecular Weight458.88 g/mol
Exact Mass458.14
IUPAC NameN-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C22H23ClF4N2O2/c1-21(2,3)28-20(30)29-11-16(12-29)31-19(13-4-6-14(23)7-5-13)17-9-8-15(24)10-18(17)22(25,26)27/h4-10,16,19H,11-12H2,1-3H3,(H,28,30)
InChIKeyQLFCAMOXLZVIQX-UHFFFAOYSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11259675) is N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is QLFCAMOXLZVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O2/c1-21(2,3)28-20(30)29-11-16(12-29)31-19(13-4-6-14(23)7-5-13)17-9-8-15(24)10-18(17)22(25,26)27/h4-10,16,19H,11-12H2,1-3H3,(H,28,30).
What are the key properties of N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 458.88 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11259675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).