3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide

C21H20ClF3N2O2 — CID 11281714

IUPAC3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide
SMILESC=CCNC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-11-26-20(28)27-12-16(13-27)29-19(14-7-9-15(22)10-8-14)17-5-3-4-6-18(17)21(23,24)25/h2-10,16,19H,1,11-13H2,(H,26,28)
InChIKeyHWLAWTMTIUBMRV-UHFFFAOYSA-N
MW424.85 g/mol
LogP5.04
Rot. Bonds6

About 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide

3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide (PubChem CID 11281714) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide
PubChem CID11281714
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide
SMILESC=CCNC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-11-26-20(28)27-12-16(13-27)29-19(14-7-9-15(22)10-8-14)17-5-3-4-6-18(17)21(23,24)25/h2-10,16,19H,1,11-13H2,(H,26,28)
InChIKeyHWLAWTMTIUBMRV-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide (CID 11281714) is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide is C=CCNC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide?
The InChIKey is HWLAWTMTIUBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-2-11-26-20(28)27-12-16(13-27)29-19(14-7-9-15(22)10-8-14)17-5-3-4-6-18(17)21(23,24)25/h2-10,16,19H,1,11-13H2,(H,26,28).
What are the key properties of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide?
3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-prop-2-enylazetidine-1-carboxamide is sourced from PubChem (CID 11281714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).