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

C21H21ClF4N2O2 — CID 11282226

IUPAC3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C21H21ClF4N2O2/c1-12(2)27-20(29)28-10-16(11-28)30-19(13-3-5-14(22)6-4-13)17-8-7-15(23)9-18(17)21(24,25)26/h3-9,12,16,19H,10-11H2,1-2H3,(H,27,29)
InChIKeyZRPZKPOIUVRRNV-UHFFFAOYSA-N
MW444.86 g/mol
LogP5.41
Rot. Bonds5

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

3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 11282226) has the molecular formula C21H21ClF4N2O2 and a molecular weight of 444.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide
PubChem CID11282226
Molecular FormulaC21H21ClF4N2O2
Molecular Weight444.86 g/mol
Exact Mass444.12
IUPAC Name3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C21H21ClF4N2O2/c1-12(2)27-20(29)28-10-16(11-28)30-19(13-3-5-14(22)6-4-13)17-8-7-15(23)9-18(17)21(24,25)26/h3-9,12,16,19H,10-11H2,1-2H3,(H,27,29)
InChIKeyZRPZKPOIUVRRNV-UHFFFAOYSA-N
XLogP5.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4Rnu8C6xxw
CID 68902536
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3-[2-(trifluoromethyl)-4'-chlorobenzhydryloxy]-N-methyl-N-benzyl-azetidine-1-carboxamide
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3-[2-(trifluoromethyl)-4-fluoro-4'-chlorobenzhydryloxy]-N-(tert-butyl)azetidine-1-carboxamide
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CID 11281714
3-[2-(trifluoromethyl)-4'-fluorobenzhydryloxy]-N-(cyclohexyl)-azetidine-1-carboxamide
CID 11282361
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CID 11292673
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide (CID 11282226) is 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide is CC(C)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide?
The InChIKey is ZRPZKPOIUVRRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O2/c1-12(2)27-20(29)28-10-16(11-28)30-19(13-3-5-14(22)6-4-13)17-8-7-15(23)9-18(17)21(24,25)26/h3-9,12,16,19H,10-11H2,1-2H3,(H,27,29).
What are the key properties of 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide?
3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 444.86 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 11282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).