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

C25H21ClF4N2O2 — CID 11294830

IUPACN-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C25H21ClF4N2O2/c26-18-8-6-17(7-9-18)23(21-11-10-19(27)12-22(21)25(28,29)30)34-20-14-32(15-20)24(33)31-13-16-4-2-1-3-5-16/h1-12,20,23H,13-15H2,(H,31,33)
InChIKeyBOEIGWVMFZGJKU-UHFFFAOYSA-N
MW492.90 g/mol
LogP6.20
Rot. Bonds6

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

N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11294830) has the molecular formula C25H21ClF4N2O2 and a molecular weight of 492.90 g/mol. Its IUPAC name is N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11294830
Molecular FormulaC25H21ClF4N2O2
Molecular Weight492.90 g/mol
Exact Mass492.12
IUPAC NameN-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C25H21ClF4N2O2/c26-18-8-6-17(7-9-18)23(21-11-10-19(27)12-22(21)25(28,29)30)34-20-14-32(15-20)24(33)31-13-16-4-2-1-3-5-16/h1-12,20,23H,13-15H2,(H,31,33)
InChIKeyBOEIGWVMFZGJKU-UHFFFAOYSA-N
XLogP6.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.90
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11294830) is N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is O=C(NCc1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is BOEIGWVMFZGJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O2/c26-18-8-6-17(7-9-18)23(21-11-10-19(27)12-22(21)25(28,29)30)34-20-14-32(15-20)24(33)31-13-16-4-2-1-3-5-16/h1-12,20,23H,13-15H2,(H,31,33).
What are the key properties of N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 492.90 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11294830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).